azd6244.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1)
6

>  <Formula> (1)
C17H15BrClFN4O3

>  <MolWeight> (1)
457.6814032

>  <Cat> (1)
S1008

>  <Name> (1)
Selumetinib (AZD6244)

>  <Synonyms> (1)
ARRY-142886

>  <Target> (1)
Apoptosis related,MEK

>  <Form> (1)
free base

>  <CAS> (1)
606143-52-6

>  <URL> (1)
http://selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2)
8

>  <Formula> (2)
C19H25BN4O4

>  <MolWeight> (2)
384.2372

>  <Cat> (2)
S1013

>  <Name> (2)
Bortezomib (PS-341)

>  <Synonyms> (2)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (2)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (2)
Free Base

>  <CAS> (2)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/04192409502D

 71 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3)
13

>  <Formula> (3)
C53H84NO14P

>  <MolWeight> (3)
990.206121

>  <Cat> (3)
S1022

>  <Name> (3)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (3)
AP23573

>  <Target> (3)
FKBP,mTOR

>  <Form> (3)
free base

>  <CAS> (3)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/04192409502D

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   15.7023    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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  1 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 28 34  1  0  0  0  0
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M  END
>  <Mol_ID> (4)
21

>  <Formula> (4)
C28H22F3N7O

>  <MolWeight> (4)
529.5157896

>  <Cat> (4)
S1033

>  <Name> (4)
Nilotinib (AMN-107)

>  <Synonyms> (4)
AMN-107

>  <Target> (4)
AMPK,Autophagy,Bcr-Abl

>  <Form> (4)
free base

>  <CAS> (4)
641571-10-0

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

$$$$
untitled.cdx
csChFnd80/04192409502D

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  5  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
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 14 18  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (5)
23

>  <Formula> (5)
C16H14F3IN2O4

>  <MolWeight> (5)
482.1930396

>  <Cat> (5)
S1036

>  <Name> (5)
Mirdametinib (PD0325901)

>  <Synonyms> (5)
N/A

>  <Target> (5)
MEK

>  <Form> (5)
free base

>  <CAS> (5)
391210-10-9

>  <URL> (5)
http://selleckchem.com/products/PD-0325901.html

$$$$
1.cdx
csChFnd80/04192409502D

 26 30  0  0  0  0  0  0  0  0999 V2000
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    4.1161    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (6)
26

>  <Formula> (6)
C19H16N4O3

>  <MolWeight> (6)
348.35534

>  <Cat> (6)
S1038

>  <Name> (6)
PI-103

>  <Synonyms> (6)
N/A

>  <Target> (6)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (6)
free base

>  <CAS> (6)
371935-74-9

>  <URL> (6)
http://selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/04192409502D

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0668   14.6292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 41 35  1  0  0  0  0
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M  END
>  <Mol_ID> (7)
27

>  <Formula> (7)
C51H79NO13

>  <MolWeight> (7)
914.17186

>  <Cat> (7)
S1039

>  <Name> (7)
Rapamycin (AY-22989)

>  <Synonyms> (7)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (7)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (7)
free base

>  <CAS> (7)
53123-88-9

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

$$$$

csChFnd80/04192409502D

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 30 32  1  0  0  0  0
  8  9  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 33  1  0  0  0  0
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 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (8)
28

>  <Formula> (8)
C28H24ClF3N4O6S

>  <MolWeight> (8)
637.0265696

>  <Cat> (8)
S1040

>  <Name> (8)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (8)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (8)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (8)
Tosylate

>  <CAS> (8)
475207-59-1

>  <URL> (8)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
Y-27632 2HCL.cdx
csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.0971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  1  0  0  0
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  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (9)
33

>  <Formula> (9)
C14H23Cl2N3O

>  <MolWeight> (9)
320.25792

>  <Cat> (9)
S1049

>  <Name> (9)
Y-27632 2HCl

>  <Synonyms> (9)
N/A

>  <Target> (9)
Autophagy,ROCK

>  <Form> (9)
Dihydrochloride

>  <CAS> (9)
129830-38-2

>  <URL> (9)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/04192409502D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    3.6458    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (10)
34

>  <Formula> (10)
C19H20N4O2S2

>  <MolWeight> (10)
400.5177

>  <Cat> (10)
S1052

>  <Name> (10)
Elesclomol (STA-4783)

>  <Synonyms> (10)
N/A

>  <Target> (10)
Apoptosis related,HSP (HSP90)

>  <Form> (10)
free base

>  <CAS> (10)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/04192409502D

 35 40  0  0  0  0  0  0  0  0999 V2000
   11.0723    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4972    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    5.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    5.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9681    7.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5758    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 14  1  0  0  0  0
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 24 19  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (11)
41

>  <Formula> (11)
C23H27N7O3S2

>  <MolWeight> (11)
513.63558

>  <Cat> (11)
S1065

>  <Name> (11)
Pictilisib (GDC-0941)

>  <Synonyms> (11)
RG7321

>  <Target> (11)
Apoptosis related,Autophagy,PI3K

>  <Form> (11)
free base

>  <CAS> (11)
957054-30-7

>  <URL> (11)
http://selleckchem.com/products/GDC-0941.html

$$$$
NVP-AUY922 .cdx
csChFnd80/04192409502D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (12)
43

>  <Formula> (12)
C26H31N3O5

>  <MolWeight> (12)
465.54144

>  <Cat> (12)
S1069

>  <Name> (12)
Luminespib (NVP-AUY922)

>  <Synonyms> (12)
AUY-922, VER-52296

>  <Target> (12)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (12)
free base

>  <CAS> (12)
747412-49-3

>  <URL> (12)
http://selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/04192409502D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 22  8  1  0  0  0  0
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 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (13)
44

>  <Formula> (13)
C19H21F2N7O2

>  <MolWeight> (13)
417.4125464

>  <Cat> (13)
S1072

>  <Name> (13)
ZSTK474

>  <Synonyms> (13)
N/A

>  <Target> (13)
PI3K

>  <Form> (13)
free base

>  <CAS> (13)
475110-96-4

>  <URL> (13)
http://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (14)
45

>  <Formula> (14)
C19H12Cl2N2O2

>  <MolWeight> (14)
371.21678

>  <Cat> (14)
S1075

>  <Name> (14)
SB216763

>  <Synonyms> (14)
N/A

>  <Target> (14)
Autophagy,GSK-3

>  <Form> (14)
free base

>  <CAS> (14)
280744-09-4

>  <URL> (14)
http://selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/04192409502D

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   10.3960    5.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7835    5.2463    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.6035    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3509    6.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (15)
46

>  <Formula> (15)
C21H16FN3OS

>  <MolWeight> (15)
377.4346432

>  <Cat> (15)
S1076

>  <Name> (15)
Adezmapimod (SB203580)

>  <Synonyms> (15)
RWJ 64809, PB 203580

>  <Target> (15)
Mitophagy,p38 MAPK

>  <Form> (15)
Free Base

>  <CAS> (15)
152121-47-6

>  <URL> (15)
http://selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (16)
47

>  <Formula> (16)
C20H14FN3O

>  <MolWeight> (16)
331.3430632

>  <Cat> (16)
S1077

>  <Name> (16)
SB202190 (FHPI)

>  <Synonyms> (16)
N/A

>  <Target> (16)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (16)
free base

>  <CAS> (16)
152121-30-7

>  <URL> (16)
http://selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.2170  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -30.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -27.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -25.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -25.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1590  -27.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1186  -28.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880  -29.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803  -29.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2170  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -26.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -23.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8501  -23.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2024  -23.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5647  -22.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124  -21.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7432  -22.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 17 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (17)
48

>  <Formula> (17)
C25H23Cl2N5O

>  <MolWeight> (17)
480.38902

>  <Cat> (17)
S1078

>  <Name> (17)
MK-2206 2HCl

>  <Synonyms> (17)
N/A

>  <Target> (17)
Akt,Apoptosis related,Autophagy

>  <Form> (17)
Dihydrochloride

>  <CAS> (17)
1032350-13-2

>  <URL> (17)
http://selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/04192409502D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (18)
56

>  <Formula> (18)
C21H17NO3S2

>  <MolWeight> (18)
395.49458

>  <Cat> (18)
S1092

>  <Name> (18)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (18)
N/A

>  <Target> (18)
ATM/ATR,Autophagy,ULK

>  <Form> (18)
free base

>  <CAS> (18)
587871-26-9

>  <URL> (18)
http://selleckchem.com/products/KU-55933.html

$$$$
1.cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    5.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.4435    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6321    9.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3150    8.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8050   11.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1699   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094   14.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   14.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   13.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   15.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   16.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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Aurora Kinase

>  <Form> (19)
free base

>  <CAS> (19)
869363-13-3

>  <URL> (19)
http://selleckchem.com/products/MLN8054.html

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>  <Mol_ID> (20)
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>  <Formula> (20)
C19H18N4O2

>  <MolWeight> (20)
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>  <Name> (20)
GDC-0879

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AR-00341677

>  <Target> (20)
Raf

>  <Form> (20)
free base

>  <CAS> (20)
905281-76-7

>  <URL> (20)
http://selleckchem.com/products/GDC-0879.html

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untitled.cdx
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>  <Mol_ID> (21)
66

>  <Formula> (21)
C19H17NO3

>  <MolWeight> (21)
307.34318

>  <Cat> (21)
S1105

>  <Name> (21)
LY294002

>  <Synonyms> (21)
SF 1101, NSC 697286

>  <Target> (21)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (21)
free base

>  <CAS> (21)
154447-36-6

>  <URL> (21)
http://selleckchem.com/products/LY294002.html

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>  <Mol_ID> (22)
67

>  <Formula> (22)
C26H19F3N4O

>  <MolWeight> (22)
460.4504696

>  <Cat> (22)
S1106

>  <Name> (22)
OSU-03012 (AR-12)

>  <Synonyms> (22)
N/A

>  <Target> (22)
PDPK1

>  <Form> (22)
free base

>  <CAS> (22)
742112-33-0

>  <URL> (22)
http://selleckchem.com/products/OSU-03012.html

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M  END
>  <Mol_ID> (23)
70

>  <Formula> (23)
C28H39N7O3

>  <MolWeight> (23)
521.65436

>  <Cat> (23)
S1109

>  <Name> (23)
BI 2536

>  <Synonyms> (23)
N/A

>  <Target> (23)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (23)
free base

>  <CAS> (23)
755038-02-9

>  <URL> (23)
http://selleckchem.com/products/BI-2536.html

$$$$
LY315920.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (24)
71

>  <Formula> (24)
C21H20N2O5

>  <MolWeight> (24)
380.3939

>  <Cat> (24)
S1110

>  <Name> (24)
Varespladib (LY315920)

>  <Synonyms> (24)
N/A

>  <Target> (24)
Phospholipase (e.g. PLA)

>  <Form> (24)
free base

>  <CAS> (24)
172732-68-2

>  <URL> (24)
http://selleckchem.com/products/LY315920(Varespladib).html

$$$$
Everolimus.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (25)
74

>  <Formula> (25)
C53H83NO14

>  <MolWeight> (25)
958.22442

>  <Cat> (25)
S1120

>  <Name> (25)
Everolimus (RAD001)

>  <Synonyms> (25)
RAD001,SDZ-RAD, Afinitor

>  <Target> (25)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (25)
free base

>  <CAS> (25)
159351-69-6

>  <URL> (25)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
SRT1720.cdx
csChFnd80/04192409502D

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 15 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (26)
77

>  <Formula> (26)
C25H24ClN7OS

>  <MolWeight> (26)
506.02236

>  <Cat> (26)
S1129

>  <Name> (26)
SRT1720 HCl

>  <Synonyms> (26)
N/A

>  <Target> (26)
Autophagy,Sirtuin

>  <Form> (26)
Hydrochloride

>  <CAS> (26)
1001645-58-4

>  <URL> (26)
http://selleckchem.com/products/SRT1720.html

$$$$
Malotilate.cdx
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (27)
82

>  <Formula> (27)
C12H16O4S2

>  <MolWeight> (27)
288.38304

>  <Cat> (27)
S1137

>  <Name> (27)
Malotilate

>  <Synonyms> (27)
NKK105

>  <Target> (27)
Lipoxygenase

>  <Form> (27)
free base

>  <CAS> (27)
59937-28-9

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

$$$$
untitled.cdx
csChFnd80/04192409502D

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   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (28)
83

>  <Formula> (28)
C31H43N3O8

>  <MolWeight> (28)
585.68842

>  <Cat> (28)
S1141

>  <Name> (28)
Tanespimycin (17-AAG)

>  <Synonyms> (28)
CP127374, NSC-330507, KOS 953

>  <Target> (28)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (28)
free base

>  <CAS> (28)
75747-14-7

>  <URL> (28)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/04192409502D

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    7.5791   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1542   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (29)
85

>  <Formula> (29)
C32H49ClN4O8

>  <MolWeight> (29)
653.20646

>  <Cat> (29)
S1142

>  <Name> (29)
Alvespimycin (17-DMAG) HCl

>  <Synonyms> (29)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (29)
HSP (HSP90)

>  <Form> (29)
Hydrochloride

>  <CAS> (29)
467214-21-7

>  <URL> (29)
http://selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
Docetaxel.cdx
csChFnd80/04192409502D

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>  <Target> (30)
Microtubule Associated

>  <Form> (30)
Free Base

>  <CAS> (30)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/04192409502D

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>  <Synonyms> (31)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (31)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (31)
free base

>  <CAS> (31)
33069-62-4

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

$$$$
untitled.cdx
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free base

>  <CAS> (32)
918505-84-7

>  <URL> (32)
http://selleckchem.com/products/PLX-4720.html

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>  <Mol_ID> (33)
98

>  <Formula> (33)
C21H24N4O2

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TGX-221

>  <Synonyms> (33)
N/A

>  <Target> (33)
PI3K

>  <Form> (33)
free base

>  <CAS> (33)
663619-89-4

>  <URL> (33)
http://selleckchem.com/products/TGX-221.html

$$$$
untitled.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (34)
101

>  <Formula> (34)
C21H20N4

>  <MolWeight> (34)
328.4103

>  <Cat> (34)
S1172

>  <Name> (34)
Serdemetan (JNJ-26854165)

>  <Synonyms> (34)
N/A

>  <Target> (34)
E3 Ligase ,p53

>  <Form> (34)
free base

>  <CAS> (34)
881202-45-5

>  <URL> (34)
http://selleckchem.com/products/JNJ-26854165.html

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (35)
103

>  <Formula> (35)
C14H15ClN6O

>  <MolWeight> (35)
318.7615

>  <Cat> (35)
S1175

>  <Name> (35)
BIIB021

>  <Synonyms> (35)
CNF2024

>  <Target> (35)
HSP (HSP90)

>  <Form> (35)
free base

>  <CAS> (35)
848695-25-0

>  <URL> (35)
http://selleckchem.com/products/BIIB021.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (36)
105

>  <Formula> (36)
C16H13NO3

>  <MolWeight> (36)
267.27932

>  <Cat> (36)
S1177

>  <Name> (36)
PD98059

>  <Synonyms> (36)
N/A

>  <Target> (36)
AhR,MEK

>  <Form> (36)
free base

>  <CAS> (36)
167869-21-8

>  <URL> (36)
http://selleckchem.com/products/PD-98059.html

$$$$
BAY 73-4506.cdx
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>  <Mol_ID> (37)
106

>  <Formula> (37)
C21H15ClF4N4O3

>  <MolWeight> (37)
482.8154128

>  <Cat> (37)
S1178

>  <Name> (37)
Regorafenib (BAY 73-4506)

>  <Synonyms> (37)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (37)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (37)
free base

>  <CAS> (37)
755037-03-7

>  <URL> (37)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
XAV-939.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (38)
108

>  <Formula> (38)
C14H11F3N2OS

>  <MolWeight> (38)
312.3101496

>  <Cat> (38)
S1180

>  <Name> (38)
XAV-939

>  <Synonyms> (38)
NVP-XAV939

>  <Target> (38)
PARP,Wnt/beta-catenin

>  <Form> (38)
free base

>  <CAS> (38)
284028-89-3

>  <URL> (38)
http://selleckchem.com/products/XAV-939.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/04192409502D

 51 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
110

>  <Formula> (39)
C35H46FN5O9S

>  <MolWeight> (39)
731.8312432

>  <Cat> (39)
S1183

>  <Name> (39)
Danoprevir (ITMN-191)

>  <Synonyms> (39)
RG7227

>  <Target> (39)
COVID-19,HCV Protease

>  <Form> (39)
free base

>  <CAS> (39)
850876-88-9

>  <URL> (39)
http://selleckchem.com/products/Danoprevir.html

$$$$
Ritonavir.cdx
csChFnd80/04192409502D

 50 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (40)
111

>  <Formula> (40)
C37H48N6O5S2

>  <MolWeight> (40)
720.94422

>  <Cat> (40)
S1185

>  <Name> (40)
Ritonavir (ABT-538)

>  <Synonyms> (40)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (40)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (40)
free base

>  <CAS> (40)
155213-67-5

>  <URL> (40)
http://selleckchem.com/products/Ritonavir.html

$$$$
Raltitrexed.cdx
csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    5.9558    3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    4.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    5.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    7.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    4.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965    5.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    4.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    2.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    7.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 30  2  0  0  0  0
 21 31  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 16 18  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
>  <Mol_ID> (41)
117

>  <Formula> (41)
C21H22N4O6S

>  <MolWeight> (41)
458.48758

>  <Cat> (41)
S1192

>  <Name> (41)
Raltitrexed

>  <Synonyms> (41)
ZD-1694, ICI-D1694, D1694

>  <Target> (41)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (41)
free base

>  <CAS> (41)
112887-68-0

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

$$$$
Cladribine.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (42)
120

>  <Formula> (42)
C10H12ClN5O3

>  <MolWeight> (42)
285.68698

>  <Cat> (42)
S1199

>  <Name> (42)
Cladribine (RWJ 26251)

>  <Synonyms> (42)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (42)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (42)
free base

>  <CAS> (42)
4291-63-8

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

$$$$
Dutasteride.cdx
csChFnd80/04192409502D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (43)
122

>  <Formula> (43)
C27H30F6N2O2

>  <MolWeight> (43)
528.5297192

>  <Cat> (43)
S1202

>  <Name> (43)
Dutasteride

>  <Synonyms> (43)
GI198745, GG-745

>  <Target> (43)
5-alpha Reductase

>  <Form> (43)
free base

>  <CAS> (43)
164656-23-9

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04192409502D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
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 18  9  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
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 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (44)
124

>  <Formula> (44)
C27H30ClNO11

>  <MolWeight> (44)
579.9802

>  <Cat> (44)
S1208

>  <Name> (44)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (44)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (44)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (44)
Hydrochloride

>  <CAS> (44)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (45)
125

>  <Formula> (45)
C4H3FN2O2

>  <MolWeight> (45)
130.0772232

>  <Cat> (45)
S1209

>  <Name> (45)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (45)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (45)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (45)
free base

>  <CAS> (45)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (46)
126

>  <Formula> (46)
C20H22N8O5

>  <MolWeight> (46)
454.43928

>  <Cat> (46)
S1210

>  <Name> (46)
Methotrexate (CL-14377)

>  <Synonyms> (46)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (46)
ADC Cytotoxin,DHFR

>  <Form> (46)
free base

>  <CAS> (46)
59-05-2

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

$$$$
Clofarabine.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (47)
129

>  <Formula> (47)
C10H11ClFN5O3

>  <MolWeight> (47)
303.6774432

>  <Cat> (47)
S1218

>  <Name> (47)
Clofarabine

>  <Synonyms> (47)
Clolar

>  <Target> (47)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (47)
free base

>  <CAS> (47)
123318-82-1

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

$$$$
KU-0063794.cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 11  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (48)
134

>  <Formula> (48)
C25H31N5O4

>  <MolWeight> (48)
465.54474

>  <Cat> (48)
S1226

>  <Name> (48)
KU-0063794

>  <Synonyms> (48)
N/A

>  <Target> (48)
mTOR

>  <Form> (48)
free base

>  <CAS> (48)
938440-64-3

>  <URL> (48)
http://selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4319    6.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
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  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (49)
135

>  <Formula> (49)
C28H28ClNO4S

>  <MolWeight> (49)
510.04422

>  <Cat> (49)
S1227

>  <Name> (49)
Raloxifene HCl

>  <Synonyms> (49)
LY156758 (Keoxifene) HCl

>  <Target> (49)
Estrogen/progestogen Receptor

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
82640-04-8

>  <URL> (49)
http://selleckchem.com/products/Evista.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (50)
138

>  <Formula> (50)
C19H26O3

>  <MolWeight> (50)
302.40794

>  <Cat> (50)
S1233

>  <Name> (50)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (50)
NSC 659853, 2-ME2

>  <Target> (50)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (50)
free base

>  <CAS> (50)
362-07-2

>  <URL> (50)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
leflunomide.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.8404    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.4234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    6.5161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (51)
143

>  <Formula> (51)
C12H9F3N2O2

>  <MolWeight> (51)
270.2072696

>  <Cat> (51)
S1247

>  <Name> (51)
Leflunomide (HWA486)

>  <Synonyms> (51)
HWA486, RS-34821, SU101, Arava

>  <Target> (51)
AhR,Dehydrogenase

>  <Form> (51)
free base

>  <CAS> (51)
75706-12-6

>  <URL> (51)
http://selleckchem.com/products/Leflunomide.html

$$$$
Posaconazole.cdx
csChFnd80/04192409502D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6668    2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7596    3.6144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    2.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    4.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0426    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1264    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3216    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4542    5.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3079    6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0289    7.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8963    6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4366    7.6003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6218    7.0943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4887    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6077    1.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7225    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7957    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    4.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.3588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    6.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  6  0  0  0
 24 27  1  1  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (52)
148

>  <Formula> (52)
C37H42F2N8O4

>  <MolWeight> (52)
700.7773864

>  <Cat> (52)
S1257

>  <Name> (52)
Posaconazole (SCH 56592)

>  <Synonyms> (52)
SCH 56592,POS,Noxafil

>  <Target> (52)
P450 (e.g. CYP17)

>  <Form> (52)
free base

>  <CAS> (52)
171228-49-2

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

$$$$
prasugrel.cdx
csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.0530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0530    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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>  <Mol_ID> (53)
149

>  <Formula> (53)
C20H20FNO3S

>  <MolWeight> (53)
373.4411032

>  <Cat> (53)
S1258

>  <Name> (53)
Prasugrel

>  <Synonyms> (53)
Effient, Efient, Prasita,CS-747, LY640315,PCR 4099

>  <Target> (53)
P2 Receptor

>  <Form> (53)
Free Base

>  <CAS> (53)
150322-43-3

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

$$$$
Celecoxib.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (54)
153

>  <Formula> (54)
C17H14F3N3O2S

>  <MolWeight> (54)
381.3721696

>  <Cat> (54)
S1261

>  <Name> (54)
Celecoxib?(SC 58635)

>  <Synonyms> (54)
Celebrex, Celebra,SC 58635

>  <Target> (54)
COX

>  <Form> (54)
free base

>  <CAS> (54)
169590-42-5

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

$$$$
BMS-708163.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (55)
154

>  <Formula> (55)
C20H17ClF4N4O4S

>  <MolWeight> (55)
520.8849928

>  <Cat> (55)
S1262

>  <Name> (55)
Avagacestat (BMS-708163)

>  <Synonyms> (55)
N/A

>  <Target> (55)
Beta Amyloid,Notch,Secretase

>  <Form> (55)
free base

>  <CAS> (55)
1146699-66-2

>  <URL> (55)
http://selleckchem.com/products/BMS-708163.html

$$$$
WYE-354.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (56)
156

>  <Formula> (56)
C24H29N7O5

>  <MolWeight> (56)
495.53096

>  <Cat> (56)
S1266

>  <Name> (56)
WYE-354

>  <Synonyms> (56)
N/A

>  <Target> (56)
mTOR

>  <Form> (56)
free base

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

>  <URL> (56)
http://selleckchem.com/products/WYE-354.html

$$$$
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M  END
>  <Mol_ID> (57)
157

>  <Formula> (57)
C23H18ClF2N3O3S

>  <MolWeight> (57)
489.9221264

>  <Cat> (57)
S1267

>  <Name> (57)
Vemurafenib (PLX4032)

>  <Synonyms> (57)
RG7204, RO5185426,PLX4032

>  <Target> (57)
Autophagy,Raf

>  <Form> (57)
free base

>  <CAS> (57)
918504-65-1

>  <URL> (57)
http://selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/04192409502D

 31 36  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (58)
158

>  <Formula> (58)
C28H28O3

>  <MolWeight> (58)
412.52012

>  <Cat> (58)
S1276

>  <Name> (58)
Adapalene

>  <Synonyms> (58)
CD-271

>  <Target> (58)
Retinoid Receptor

>  <Form> (58)
free base

>  <CAS> (58)
106685-40-9

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/04192409502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6493    7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (59)
163

>  <Formula> (59)
C24H29ClN2O5

>  <MolWeight> (59)
460.95046

>  <Cat> (59)
S1284

>  <Name> (59)
Benazepril HCl

>  <Synonyms> (59)
CGS 14824A HCl

>  <Target> (59)
RAAS

>  <Form> (59)
Hydrochloride

>  <CAS> (59)
86541-74-4

>  <URL> (59)
http://selleckchem.com/products/Benazepril-hydrochloride.html

$$$$
Budesonide.cdx
csChFnd80/04192409502D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (60)
164

>  <Formula> (60)
C25H34O6

>  <MolWeight> (60)
430.53386

>  <Cat> (60)
S1286

>  <Name> (60)
Budesonide

>  <Synonyms> (60)
Labazenit

>  <Target> (60)
Glucocorticoid Receptor

>  <Form> (60)
free base

>  <CAS> (60)
51333-22-3

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

$$$$
Bumetanide.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (61)
165

>  <Formula> (61)
C17H20N2O5S

>  <MolWeight> (61)
364.4161

>  <Cat> (61)
S1287

>  <Name> (61)
Bumetanide

>  <Synonyms> (61)
N/A

>  <Target> (61)
NKCC

>  <Form> (61)
free base

>  <CAS> (61)
28395-03-1

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

$$$$
Celastrol.cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (62)
167

>  <Formula> (62)
C29H38O4

>  <MolWeight> (62)
450.60962

>  <Cat> (62)
S1290

>  <Name> (62)
Celastrol (NSC 70931)

>  <Synonyms> (62)
Tripterine

>  <Target> (62)
Apoptosis related,Autophagy,Mitophagy,Proteasome

>  <Form> (62)
free base

>  <CAS> (62)
34157-83-0

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

$$$$
Cilnidipine.cdx
csChFnd80/04192409502D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (63)
169

>  <Formula> (63)
C27H28N2O7

>  <MolWeight> (63)
492.52042

>  <Cat> (63)
S1293

>  <Name> (63)
Cilnidipine (FRC-8653)

>  <Synonyms> (63)
FRC-8653

>  <Target> (63)
Calcium Channel

>  <Form> (63)
free base

>  <CAS> (63)
132203-70-4

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

$$$$
Diltiazem HCl.cdx
csChFnd80/04192409502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
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M  END
>  <Mol_ID> (64)
171

>  <Formula> (64)
C22H27ClN2O4S

>  <MolWeight> (64)
450.97878

>  <Cat> (64)
S1865

>  <Name> (64)
Diltiazem HCl

>  <Synonyms> (64)
RG 83606 HCl

>  <Target> (64)
Calcium Channel

>  <Form> (64)
Hydrochloride

>  <CAS> (64)
33286-22-5

>  <URL> (64)
http://selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (65)
174

>  <Formula> (65)
C10H8Cl3N3O

>  <MolWeight> (65)
292.54902

>  <Cat> (65)
S3172

>  <Name> (65)
Anagrelide HCl

>  <Synonyms> (65)
BL-4162A,BMY 26538-01

>  <Target> (65)
PDE

>  <Form> (65)
Hydrochloride

>  <CAS> (65)
58579-51-4

>  <URL> (65)
http://selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Felodipine.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (66)
176

>  <Formula> (66)
C18H19Cl2NO4

>  <MolWeight> (66)
384.25376

>  <Cat> (66)
S1885

>  <Name> (66)
Felodipine

>  <Synonyms> (66)
CGH-869

>  <Target> (66)
Calcium Channel

>  <Form> (66)
free base

>  <CAS> (66)
72509-76-3

>  <URL> (66)
http://selleckchem.com/products/Felodipine(Plendil).html

$$$$
Deflazacort.cdx
csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (67)
177

>  <Formula> (67)
C25H31NO6

>  <MolWeight> (67)
441.51674

>  <Cat> (67)
S1888

>  <Name> (67)
Deflazacort

>  <Synonyms> (67)
MDL 458

>  <Target> (67)
Glucocorticoid Receptor

>  <Form> (67)
free base

>  <CAS> (67)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (68)
178

>  <Formula> (68)
C12H21N5O2S2

>  <MolWeight> (68)
331.45744

>  <Cat> (68)
S1890

>  <Name> (68)
Nizatidine

>  <Synonyms> (68)
N/A

>  <Target> (68)
Histamine Receptor

>  <Form> (68)
free base

>  <CAS> (68)
76963-41-2

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

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (69)
180

>  <Formula> (69)
C10H14N2O4

>  <MolWeight> (69)
226.22916

>  <Cat> (69)
S1891

>  <Name> (69)
Carbidopa

>  <Synonyms> (69)
N/A

>  <Target> (69)
Decarboxylase

>  <Form> (69)
free base

>  <CAS> (69)
28860-95-9

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (70)
181

>  <Formula> (70)
C24H29N5O3

>  <MolWeight> (70)
435.51876

>  <Cat> (70)
S1894

>  <Name> (70)
Valsartan (CGP-48933)

>  <Synonyms> (70)
CGP-48933

>  <Target> (70)
Angiotensin Receptor

>  <Form> (70)
free base

>  <CAS> (70)
137862-53-4

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

$$$$

csChFnd80/04192409502D

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    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (71)
182

>  <Formula> (71)
C24H40N8O4

>  <MolWeight> (71)
504.6256

>  <Cat> (71)
S1895

>  <Name> (71)
Dipyridamole (NSC 515776)

>  <Synonyms> (71)
Persantine,NSC-515776

>  <Target> (71)
PDE

>  <Form> (71)
free base

>  <CAS> (71)
58-32-2

>  <URL> (71)
http://selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Nicotinamide.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (72)
186

>  <Formula> (72)
C6H6N2O

>  <MolWeight> (72)
122.12464

>  <Cat> (72)
S1899

>  <Name> (72)
Nicotinamide (NSC 13128)

>  <Synonyms> (72)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (72)
Sirtuin

>  <Form> (72)
free base

>  <CAS> (72)
98-92-0

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

$$$$
Vitamin B12.cdx
csChFnd80/04192409502D

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    3.6417   11.1555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5939   15.1971    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.8803   16.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   16.2838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6008   17.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3147   16.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53 55  1  0  0  0  0
 53 56  2  0  0  0  0
 57 54  1  6  0  0  0
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 59 60  1  0  0  0  0
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 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 69  1  0  0  0  0
 72 74  1  0  0  0  0
 71 75  1  0  0  0  0
  1 76  1  1  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
  5 80  1  1  0  0  0
  8 81  1  6  0  0  0
  7 82  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
  7 86  1  0  0  0  0
  6 87  1  6  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 92 93  1  0  0  0  0
 93 94  3  0  0  0  0
M  END
>  <Mol_ID> (73)
187

>  <Formula> (73)
C63H88CoN14O14P

>  <MolWeight> (73)
1355.365181

>  <Cat> (73)
S1902

>  <Name> (73)
Vitamin B12

>  <Synonyms> (73)
Cobalamin, Cyanocobalamin

>  <Target> (73)
Vitamin

>  <Form> (73)
free base

>  <CAS> (73)
68-19-9

>  <URL> (73)
http://selleckchem.com/products/Vitamin-B12.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (74)
189

>  <Formula> (74)
C6H9N3O3

>  <MolWeight> (74)
171.15396

>  <Cat> (74)
S1907

>  <Name> (74)
Metronidazole

>  <Synonyms> (74)
N/A

>  <Target> (74)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (74)
free base

>  <CAS> (74)
443-48-1

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/04192409502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (75)
191

>  <Formula> (75)
C24H25FNNaO4

>  <MolWeight> (75)
433.4477732

>  <Cat> (75)
S1909

>  <Name> (75)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (75)
Vastin,XU-62-320

>  <Target> (75)
HMG-CoA Reductase

>  <Form> (75)
Sodium

>  <CAS> (75)
93957-55-2

>  <URL> (75)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
HEDULIN (phenindione).cdx
csChFnd80/04192409502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (76)
196

>  <Formula> (76)
C15H10O2

>  <MolWeight> (76)
222.2387

>  <Cat> (76)
S1921

>  <Name> (76)
Phenindione

>  <Synonyms> (76)
Rectadione, phenylindandione

>  <Target> (76)
Vitamin

>  <Form> (76)
free base

>  <CAS> (76)
83-12-5

>  <URL> (76)
http://selleckchem.com/products/Phenindione(Rectadione).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (77)
197

>  <Formula> (77)
C21H27FO6

>  <MolWeight> (77)
394.4338832

>  <Cat> (77)
S1933

>  <Name> (77)
Triamcinolone

>  <Synonyms> (77)
N/A

>  <Target> (77)
Glucocorticoid Receptor

>  <Form> (77)
free base

>  <CAS> (77)
124-94-7

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/04192409502D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 39  1  0  0  0  0
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M  END
>  <Mol_ID> (78)
198

>  <Formula> (78)
C30H24N4O8

>  <MolWeight> (78)
568.53356

>  <Cat> (78)
S3057

>  <Name> (78)
Azilsartan Medoxomil

>  <Synonyms> (78)
TAK-491

>  <Target> (78)
Angiotensin Receptor

>  <Form> (78)
free base

>  <CAS> (78)
863031-21-4

>  <URL> (78)
http://selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Cilostazol.cdx
csChFnd80/04192409502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 21 17  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (79)
201

>  <Formula> (79)
C20H27N5O2

>  <MolWeight> (79)
369.46068

>  <Cat> (79)
S1294

>  <Name> (79)
Cilostazol (OPC-13013)

>  <Synonyms> (79)
Pletal,OPC-13013

>  <Target> (79)
PDE

>  <Form> (79)
free base

>  <CAS> (79)
73963-72-1

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

$$$$
Megestrol Acetate.cdx
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    8.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
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M  END
>  <Mol_ID> (80)
207

>  <Formula> (80)
C24H32O4

>  <MolWeight> (80)
384.50848

>  <Cat> (80)
S1304

>  <Name> (80)
Megestrol Acetate

>  <Synonyms> (80)
BDH1298, SC10363

>  <Target> (80)
Androgen Receptor,Estrogen/progestogen Receptor

>  <Form> (80)
free base

>  <CAS> (80)
595-33-5

>  <URL> (80)
http://selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (81)
208

>  <Formula> (81)
C5H4N4S

>  <MolWeight> (81)
152.17706

>  <Cat> (81)
S1305

>  <Name> (81)
Mercaptopurine (6-MP)

>  <Synonyms> (81)
6-MP

>  <Target> (81)
DNA/RNA Synthesis

>  <Form> (81)
free base

>  <CAS> (81)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (82)
209

>  <Formula> (82)
C8H15N3O7

>  <MolWeight> (82)
265.2206

>  <Cat> (82)
S1312

>  <Name> (82)
Streptozotocin (STZ)

>  <Synonyms> (82)
NSC-85998, Streptozocin, U 9889,STZ

>  <Target> (82)
Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,DNA alkylator

>  <Form> (82)
free base

>  <CAS> (82)
18883-66-4

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

$$$$
Alizarin.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (83)
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>  <Formula> (83)
C14H8O4

>  <MolWeight> (83)
240.21092

>  <Cat> (83)
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>  <Name> (83)
Alizarin

>  <Synonyms> (83)
Anthraquinonic

>  <Target> (83)
P450 (e.g. CYP17)

>  <Form> (83)
free base

>  <CAS> (83)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (84)
212

>  <Formula> (84)
C15H20O2

>  <MolWeight> (84)
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>  <Cat> (84)
S1319

>  <Name> (84)
Costunolide

>  <Synonyms> (84)
NSC 106404

>  <Target> (84)
Telomerase

>  <Form> (84)
free base

>  <CAS> (84)
553-21-9

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

$$$$
Dexamethasone.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (85)
213

>  <Formula> (85)
C22H29FO5

>  <MolWeight> (85)
392.4610632

>  <Cat> (85)
S1322

>  <Name> (85)
Dexamethasone (MK-125)

>  <Synonyms> (85)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (85)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (85)
free base

>  <CAS> (85)
50-02-2

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (86)
214

>  <Formula> (86)
C24H29N5O8S

>  <MolWeight> (86)
547.58076

>  <Cat> (86)
S1324

>  <Name> (86)
Doxazosin Mesylate

>  <Synonyms> (86)
N/A

>  <Target> (86)
Adrenergic Receptor

>  <Form> (86)
Mesylate

>  <CAS> (86)
77883-43-3

>  <URL> (86)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (87)
215

>  <Formula> (87)
C17H21NO3

>  <MolWeight> (87)
287.35354

>  <Cat> (87)
S1328

>  <Name> (87)
Etodolac

>  <Synonyms> (87)
AY-24236

>  <Target> (87)
COX

>  <Form> (87)
free base

>  <CAS> (87)
41340-25-4

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

$$$$
Fluconazole.cdx
csChFnd80/04192409502D

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    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    7.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (88)
216

>  <Formula> (88)
C13H12F2N6O

>  <MolWeight> (88)
306.2707864

>  <Cat> (88)
S1331

>  <Name> (88)
Fluconazole (UK 49858)

>  <Synonyms> (88)
Diflucan, Trican, Alfumet,UK 49858

>  <Target> (88)
Fungal,P450 (e.g. CYP17)

>  <Form> (88)
free base

>  <CAS> (88)
86386-73-4

>  <URL> (88)
http://selleckchem.com/products/Fluconazole.html

$$$$
Genistein.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (89)
221

>  <Formula> (89)
C15H10O5

>  <MolWeight> (89)
270.2369

>  <Cat> (89)
S1342

>  <Name> (89)
Genistein (NPI 031L)

>  <Synonyms> (89)
NPI 031L

>  <Target> (89)
EGFR,Topoisomerase

>  <Form> (89)
free base

>  <CAS> (89)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/04192409502D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6862    6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    5.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5693    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    4.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    5.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    4.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    2.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    1.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    6.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    7.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    5.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1393    4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
 24 25  2  0  0  0  0
 10 26  1  6  0  0  0
 12 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (90)
222

>  <Formula> (90)
C20H24O10

>  <MolWeight> (90)
424.39856

>  <Cat> (90)
S1343

>  <Name> (90)
Ginkgolide B

>  <Synonyms> (90)
BN52021

>  <Target> (90)
PAFR

>  <Form> (90)
free base

>  <CAS> (90)
15291-77-7

>  <URL> (90)
http://selleckchem.com/products/Ginkgolide-B.html

$$$$
Glimepiride.cdx
csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4481    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 12 10  1  1  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
  7 20  2  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 22  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (91)
223

>  <Formula> (91)
C24H34N4O5S

>  <MolWeight> (91)
490.61556

>  <Cat> (91)
S1344

>  <Name> (91)
Glimepiride

>  <Synonyms> (91)
HOE-490

>  <Target> (91)
Potassium Channel

>  <Form> (91)
free base

>  <CAS> (91)
93479-97-1

>  <URL> (91)
http://selleckchem.com/products/Glimepiride.html

$$$$
TG100-115.cdx
csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 19 13  1  0  0  0  0
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 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (92)
224

>  <Formula> (92)
C18H14N6O2

>  <MolWeight> (92)
346.34276

>  <Cat> (92)
S1352

>  <Name> (92)
TG100-115

>  <Synonyms> (92)
N/A

>  <Target> (92)
PI3K

>  <Form> (92)
free base

>  <CAS> (92)
677297-51-7

>  <URL> (92)
http://selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (93)
225

>  <Formula> (93)
C16H14F3N3O2S

>  <MolWeight> (93)
369.3614696

>  <Cat> (93)
S1354

>  <Name> (93)
Lansoprazole

>  <Synonyms> (93)
A-65006, AG-1749

>  <Target> (93)
ATPase,Proton Pump

>  <Form> (93)
free base

>  <CAS> (93)
103577-45-3

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

$$$$
BMS707035.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (94)
233

>  <Formula> (94)
C17H19FN4O5S

>  <MolWeight> (94)
410.4199632

>  <Cat> (94)
S1366

>  <Name> (94)
BMS-707035

>  <Synonyms> (94)
N/A

>  <Target> (94)
Integrase

>  <Form> (94)
free base

>  <CAS> (94)
729607-74-3

>  <URL> (94)
http://selleckchem.com/products/BMS-707035.html

$$$$
Acitretin.cdx
csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (95)
235

>  <Formula> (95)
C21H26O3

>  <MolWeight> (95)
326.42934

>  <Cat> (95)
S1368

>  <Name> (95)
Acitretin

>  <Synonyms> (95)
Etretin, RO 10-1670

>  <Target> (95)
Retinoid Receptor

>  <Form> (95)
free base

>  <CAS> (95)
55079-83-9

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (96)
238

>  <Formula> (96)
C37H48N4O5

>  <MolWeight> (96)
628.80082

>  <Cat> (96)
S1380

>  <Name> (96)
Lopinavir (ABT-378)

>  <Synonyms> (96)
ABT-378

>  <Target> (96)
COVID-19,HIV Protease

>  <Form> (96)
free base

>  <CAS> (96)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/04192409502D

 36 36  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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>  <Mol_ID> (97)
242

>  <Formula> (97)
C21H25N5O8S2

>  <MolWeight> (97)
539.5819

>  <Cat> (97)
S1386

>  <Name> (97)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (97)
Futhan, FUT-175

>  <Target> (97)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (97)
Dimesylate

>  <CAS> (97)
82956-11-4

>  <URL> (97)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Omeprazole.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (98)
244

>  <Formula> (98)
C17H19N3O3S

>  <MolWeight> (98)
345.41606

>  <Cat> (98)
S1389

>  <Name> (98)
Omeprazole

>  <Synonyms> (98)
N/A

>  <Target> (98)
ATPase,Autophagy,Proton Pump

>  <Form> (98)
free base

>  <CAS> (98)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (99)
248

>  <Formula> (99)
C14H12O3

>  <MolWeight> (99)
228.24328

>  <Cat> (99)
S1396

>  <Name> (99)
Resveratrol (SRT501)

>  <Synonyms> (99)
trans-Resveratrol,SRT501

>  <Target> (99)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (99)
free base

>  <CAS> (99)
501-36-0

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

$$$$
bimatoprost.cdx
csChFnd80/04192409502D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (100)
256

>  <Formula> (100)
C25H37NO4

>  <MolWeight> (100)
415.56558

>  <Cat> (100)
S1407

>  <Name> (100)
Bimatoprost

>  <Synonyms> (100)
AGN 192024

>  <Target> (100)
Prostaglandin Receptor

>  <Form> (100)
free base

>  <CAS> (100)
155206-00-1

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

$$$$
Linezolid.cdx
csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (101)
257

>  <Formula> (101)
C16H20FN3O4

>  <MolWeight> (101)
337.3461032

>  <Cat> (101)
S1408

>  <Name> (101)
Linezolid (PNU-100766)

>  <Synonyms> (101)
Zyvoxid, Zyvoxam,PNU-100766

>  <Target> (101)
Antibiotics

>  <Form> (101)
free base

>  <CAS> (101)
165800-03-3

>  <URL> (101)
http://selleckchem.com/products/Linezolid(Zyvox).html

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (102)
259

>  <Formula> (102)
C16H18ClNO6S2

>  <MolWeight> (102)
419.90022

>  <Cat> (102)
S1415

>  <Name> (102)
Clopidogrel (SR-25990C) Bisulfate

>  <Synonyms> (102)
SR-25990C, Clopidogrel hydrogen sulfate, Iscover, Plavix

>  <Target> (102)
P2 Receptor

>  <Form> (102)
Bisulfate

>  <CAS> (102)
120202-66-6

>  <URL> (102)
http://selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/04192409502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (103)
260

>  <Formula> (103)
C5H10ClNO3

>  <MolWeight> (103)
167.5908

>  <Cat> (103)
S2553

>  <Name> (103)
5-Aminolevulinic acid HCl

>  <Synonyms> (103)
5-ALA hydrochloride

>  <Target> (103)
Others

>  <Form> (103)
Hydrochloride

>  <CAS> (103)
5451-09-2

>  <URL> (103)
http://selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/04192409502D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (104)
262

>  <Formula> (104)
C24H35Cl2N3O4

>  <MolWeight> (104)
500.4584

>  <Cat> (104)
S1425

>  <Name> (104)
Ranolazine 2HCl

>  <Synonyms> (104)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (104)
Calcium Channel

>  <Form> (104)
Dihydrochloride

>  <CAS> (104)
95635-56-6

>  <URL> (104)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (105)
263

>  <Formula> (105)
C27H36N2O4

>  <MolWeight> (105)
452.58574

>  <Cat> (105)
S1426

>  <Name> (105)
Repaglinide

>  <Synonyms> (105)
AG-EE 623 ZW

>  <Target> (105)
Potassium Channel

>  <Form> (105)
free base

>  <CAS> (105)
135062-02-1

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

$$$$
Rolipram.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.8413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (106)
264

>  <Formula> (106)
C16H21NO3

>  <MolWeight> (106)
275.34284

>  <Cat> (106)
S1430

>  <Name> (106)
Rolipram (ZK-62711)

>  <Synonyms> (106)
ZK-62711, SB 95952

>  <Target> (106)
PDE

>  <Form> (106)
free base

>  <CAS> (106)
61413-54-5

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

$$$$
A 922500.cdx
csChFnd80/04192409502D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8785    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0112    4.7670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.6281    6.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 10  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
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 25 23  1  1  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 25  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (107)
265

>  <Formula> (107)
C26H24N2O4

>  <MolWeight> (107)
428.47976

>  <Cat> (107)
S2674

>  <Name> (107)
A922500

>  <Synonyms> (107)
DGAT-1 Inhibitor 4a

>  <Target> (107)
Acyltransferase,Transferase

>  <Form> (107)
free base

>  <CAS> (107)
959122-11-3

>  <URL> (107)
http://selleckchem.com/products/a-922500.html

$$$$
Sildenafil citrate.cdx
csChFnd80/04192409502D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    9.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6413   11.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (108)
266

>  <Formula> (108)
C28H38N6O11S

>  <MolWeight> (108)
666.69992

>  <Cat> (108)
S1431

>  <Name> (108)
Sildenafil Citrate

>  <Synonyms> (108)
N/A

>  <Target> (108)
PDE

>  <Form> (108)
Citrate

>  <CAS> (108)
171599-83-0

>  <URL> (108)
http://selleckchem.com/products/Sildenafil-citrate.html

$$$$
Topiramate.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (109)
268

>  <Formula> (109)
C12H21NO8S

>  <MolWeight> (109)
339.36204

>  <Cat> (109)
S1438

>  <Name> (109)
Topiramate

>  <Synonyms> (109)
MCN 4853, RWJ 17021

>  <Target> (109)
Carbonic Anhydrase

>  <Form> (109)
free base

>  <CAS> (109)
97240-79-4

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

$$$$
Voriconazole.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (110)
271

>  <Formula> (110)
C16H14F3N5O

>  <MolWeight> (110)
349.3104696

>  <Cat> (110)
S1442

>  <Name> (110)
Voriconazole (UK-109496)

>  <Synonyms> (110)
Vfend,UK-109496

>  <Target> (110)
Fungal,P450 (e.g. CYP17)

>  <Form> (110)
free base

>  <CAS> (110)
137234-62-9

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

$$$$
Zileuton.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (111)
272

>  <Formula> (111)
C11H12N2O2S

>  <MolWeight> (111)
236.29018

>  <Cat> (111)
S1443

>  <Name> (111)
Zileuton (A-64077)

>  <Synonyms> (111)
A-64077, Abbott 64077, ZYFLO

>  <Target> (111)
Apoptosis related,Ferroptosis,Lipoxygenase

>  <Form> (111)
free base

>  <CAS> (111)
111406-87-2

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

$$$$
Zonisamide.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (112)
274

>  <Formula> (112)
C8H8N2O3S

>  <MolWeight> (112)
212.22572

>  <Cat> (112)
S1445

>  <Name> (112)
Zonisamide

>  <Synonyms> (112)
Zonegran,CI-912,AD 810

>  <Target> (112)
Sodium Channel

>  <Form> (112)
free base

>  <CAS> (112)
68291-97-4

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

$$$$
Tipifarnib.cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (113)
277

>  <Formula> (113)
C27H22Cl2N4O

>  <MolWeight> (113)
489.39578

>  <Cat> (113)
S1453

>  <Name> (113)
Tipifarnib (R115777)

>  <Synonyms> (113)
IND 58359

>  <Target> (113)
FTase,Transferase

>  <Form> (113)
free base

>  <CAS> (113)
192185-72-1

>  <URL> (113)
http://selleckchem.com/products/Tipifarnib(R115777).html

$$$$
untitled.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1909    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
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  2  7  1  0  0  0  0
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 29 30  1  0  0  0  0
 23 29  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (114)
280

>  <Formula> (114)
C19H16N6O4S

>  <MolWeight> (114)
424.43314

>  <Cat> (114)
S1456

>  <Name> (114)
Zibotentan (ZD4054)

>  <Synonyms> (114)
N/A

>  <Target> (114)
Endothelin Receptor

>  <Form> (114)
free base

>  <CAS> (114)
186497-07-4

>  <URL> (114)
http://selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
sp600125.cdx
csChFnd80/04192409502D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
>  <Mol_ID> (115)
282

>  <Formula> (115)
C14H8N2O

>  <MolWeight> (115)
220.22612

>  <Cat> (115)
S1460

>  <Name> (115)
SP600125

>  <Synonyms> (115)
Nsc75890

>  <Target> (115)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (115)
free base

>  <CAS> (115)
129-56-6

>  <URL> (115)
http://selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (116)
283

>  <Formula> (116)
C19H16N2O5

>  <MolWeight> (116)
352.34074

>  <Cat> (116)
S1007

>  <Name> (116)
Roxadustat (FG-4592)

>  <Synonyms> (116)
ASP1517

>  <Target> (116)
Ferroptosis,HIF

>  <Form> (116)
free base

>  <CAS> (116)
808118-40-3

>  <URL> (116)
http://selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3859    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6841    2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1152    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0487    2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5188    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
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 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 20 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  6  0  0  0
M  END
>  <Mol_ID> (117)
284

>  <Formula> (117)
C27H44O3

>  <MolWeight> (117)
416.63646

>  <Cat> (117)
S1466

>  <Name> (117)
Calcitriol (RO215535)

>  <Synonyms> (117)
RO215535, Topitriol, 1,25-Dihydroxyvitamin D3

>  <Target> (117)
Vitamin

>  <Form> (117)
Free Base

>  <CAS> (117)
32222-06-3

>  <URL> (117)
http://selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
Doxercalciferol.cdx
csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977    8.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977    8.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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  2 12  1  1  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  1  0  0  0
 14 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
 20 31  1  6  0  0  0
 26 32  1  1  0  0  0
M  END
>  <Mol_ID> (118)
285

>  <Formula> (118)
C28H44O2

>  <MolWeight> (118)
412.64776

>  <Cat> (118)
S1467

>  <Name> (118)
Doxercalciferol

>  <Synonyms> (118)
1¦Á-hydroxyvitamin D2

>  <Target> (118)
Vitamin

>  <Form> (118)
free base

>  <CAS> (118)
54573-75-0

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

$$$$
Alfacalcidol.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 19  1  1  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
M  END
>  <Mol_ID> (119)
286

>  <Formula> (119)
C27H44O2

>  <MolWeight> (119)
400.63706

>  <Cat> (119)
S1468

>  <Name> (119)
Alfacalcidol

>  <Synonyms> (119)
1-hydroxycholecalciferol

>  <Target> (119)
Vitamin

>  <Form> (119)
free base

>  <CAS> (119)
41294-56-8

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

$$$$
Cyclamic acid.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4221    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (120)
288

>  <Formula> (120)
C6H13NO3S

>  <MolWeight> (120)
179.23732

>  <Cat> (120)
S4015

>  <Name> (120)
Cyclamic  acid

>  <Synonyms> (120)
NSC 220327

>  <Target> (120)
Others

>  <Form> (120)
free base

>  <CAS> (120)
100-88-9

>  <URL> (120)
http://selleckchem.com/products/cyclamic-acid.html

$$$$
FCE28073.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (121)
290

>  <Formula> (121)
C18H23FN2O5S

>  <MolWeight> (121)
398.4490232

>  <Cat> (121)
S1472

>  <Name> (121)
Safinamide Mesylate

>  <Synonyms> (121)
PNU-151774E,FCE28073

>  <Target> (121)
MAO

>  <Form> (121)
Mesylate

>  <CAS> (121)
202825-46-5

>  <URL> (121)
http://selleckchem.com/products/Safinamide-mesilate.html

$$$$
AS-703026.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (122)
292

>  <Formula> (122)
C15H15FIN3O3

>  <MolWeight> (122)
431.2007732

>  <Cat> (122)
S1475

>  <Name> (122)
Pimasertib (AS-703026)

>  <Synonyms> (122)
MSC1936369B, SAR 245509

>  <Target> (122)
MEK

>  <Form> (122)
free base

>  <CAS> (122)
1236699-92-5

>  <URL> (122)
http://selleckchem.com/products/AS703026.html

$$$$
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csChFnd80/04192409502D

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>  <Mol_ID> (123)
294

>  <Formula> (123)
C25H35NO4S

>  <MolWeight> (123)
445.6147

>  <Cat> (123)
S1480

>  <Name> (123)
Lomibuvir (VX-222)

>  <Synonyms> (123)
VCH-222

>  <Target> (123)
HCV Protease

>  <Form> (123)
free base

>  <CAS> (123)
1026785-59-0

>  <URL> (123)
http://selleckchem.com/products/VX-222.html

$$$$
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 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  6  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  6  0  0  0
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 34 51  1  0  0  0  0
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 52 54  1  0  0  0  0
 35 39  1  6  0  0  0
 23 27  1  6  0  0  0
M  END
>  <Mol_ID> (124)
296

>  <Formula> (124)
C40H50N8O6

>  <MolWeight> (124)
738.875

>  <Cat> (124)
S1482

>  <Name> (124)
Daclatasvir (BMS-790052)

>  <Synonyms> (124)
EBP883

>  <Target> (124)
HCV Protease

>  <Form> (124)
free base

>  <CAS> (124)
1009119-64-5

>  <URL> (124)
http://selleckchem.com/products/BMS-790052.html

$$$$

csChFnd80/04192409502D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    9.4060   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8267   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  7  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (125)
303

>  <Formula> (125)
C14H16ClN3O4S2

>  <MolWeight> (125)
389.87754

>  <Cat> (125)
S1489

>  <Name> (125)
PIK-93

>  <Synonyms> (125)
N/A

>  <Target> (125)
PI4K

>  <Form> (125)
free base

>  <CAS> (125)
593960-11-3

>  <URL> (125)
http://selleckchem.com/products/PIK-93.html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (126)
306

>  <Formula> (126)
C22H29FO5

>  <MolWeight> (126)
392.4610632

>  <Cat> (126)
S1500

>  <Name> (126)
Betamethasone

>  <Synonyms> (126)
NSC-39470, SCH-4831

>  <Target> (126)
Glucocorticoid Receptor

>  <Form> (126)
Free Base

>  <CAS> (126)
378-44-9

>  <URL> (126)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (127)
307

>  <Formula> (127)
C23H31NO7

>  <MolWeight> (127)
433.49474

>  <Cat> (127)
S1501

>  <Name> (127)
Mycophenolate mofetil (RS-61443)

>  <Synonyms> (127)
Mycophenolic acid morpholinoethyl ester, CellCept, RS 61443, TM-MMF

>  <Target> (127)
Apoptosis related,Dehydrogenase

>  <Form> (127)
free base

>  <CAS> (127)
128794-94-5

>  <URL> (127)
http://selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (128)
308

>  <Formula> (128)
C10H14N4O4

>  <MolWeight> (128)
254.24256

>  <Cat> (128)
S1504

>  <Name> (128)
Dyphylline

>  <Synonyms> (128)
Diprophylline

>  <Target> (128)
PDE

>  <Form> (128)
free base

>  <CAS> (128)
479-18-5

>  <URL> (128)
http://selleckchem.com/products/Dyphylline(Dilor).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/04192409502D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (129)
310

>  <Formula> (129)
C22H19N3O4

>  <MolWeight> (129)
389.40396

>  <Cat> (129)
S1512

>  <Name> (129)
Tadalafil (IC351)

>  <Synonyms> (129)
IC351

>  <Target> (129)
PDE

>  <Form> (129)
free base

>  <CAS> (129)
171596-29-5

>  <URL> (129)
http://selleckchem.com/products/Tadalafil(Cialis).html

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (130)
311

>  <Formula> (130)
C62H111N11O12

>  <MolWeight> (130)
1202.61124

>  <Cat> (130)
S1514

>  <Name> (130)
Cyclosporine

>  <Synonyms> (130)
Neoral

>  <Target> (130)
Immunology & Inflammation related,phosphatase

>  <Form> (130)
free base

>  <CAS> (130)
79217-60-0

>  <URL> (130)
http://selleckchem.com/products/Cyclosporine.html

$$$$
P529.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (131)
313

>  <Formula> (131)
C24H22O6

>  <MolWeight> (131)
406.42788

>  <Cat> (131)
S2238

>  <Name> (131)
Palomid 529 (P529)

>  <Synonyms> (131)
SG 00529

>  <Target> (131)
mTOR

>  <Form> (131)
free base

>  <CAS> (131)
914913-88-5

>  <URL> (131)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
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314

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C31H29N5O6S

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>  <Name> (132)
Voxtalisib (XL765) Analogue

>  <Synonyms> (132)
SAR245409

>  <Target> (132)
mTOR,PI3K

>  <Form> (132)
free base

>  <CAS> (132)
1349796-36-6

>  <URL> (132)
http://selleckchem.com/products/XL765(SAR245409).html

$$$$
R406 free base.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (133)
327

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C22H23FN6O5

>  <MolWeight> (133)
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>  <Cat> (133)
S1533

>  <Name> (133)
R406 (free base)

>  <Synonyms> (133)
N/A

>  <Target> (133)
Apoptosis related,FLT3,Syk

>  <Form> (133)
free base

>  <CAS> (133)
841290-80-0

>  <URL> (133)
http://selleckchem.com/products/R406(free-base).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (134)
330

>  <Formula> (134)
C21H25ClO6

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>  <Cat> (134)
S1548

>  <Name> (134)
Dapagliflozin (BMS-512148)

>  <Synonyms> (134)
BMS-512148

>  <Target> (134)
SGLT

>  <Form> (134)
free base

>  <CAS> (134)
461432-26-8

>  <URL> (134)
http://selleckchem.com/products/Dapagliflozin.html

$$$$
Pimobendan.cdx
csChFnd80/04192409502D

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331

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>  <MolWeight> (135)
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>  <Cat> (135)
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Pimobendan

>  <Synonyms> (135)
UD-CG 115 BS

>  <Target> (135)
PDE

>  <Form> (135)
free base

>  <CAS> (135)
74150-27-9

>  <URL> (135)
http://selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Clarithromycin.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (136)
334

>  <Formula> (136)
C38H69NO13

>  <MolWeight> (136)
747.95336

>  <Cat> (136)
S2555

>  <Name> (136)
Clarithromycin

>  <Synonyms> (136)
A-56268

>  <Target> (136)
P450 (e.g. CYP17)

>  <Form> (136)
free base

>  <CAS> (136)
81103-11-9

>  <URL> (136)
http://selleckchem.com/products/clarithromycin.html

$$$$
AZD 8055.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (137)
335

>  <Formula> (137)
C25H31N5O4

>  <MolWeight> (137)
465.54474

>  <Cat> (137)
S1555

>  <Name> (137)
AZD8055

>  <Synonyms> (137)
N/A

>  <Target> (137)
Apoptosis related,Autophagy,mTOR

>  <Form> (137)
free base

>  <CAS> (137)
1009298-09-2

>  <URL> (137)
http://selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/04192409502D

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336

>  <Formula> (138)
C13H13ClN2O

>  <MolWeight> (138)
248.70812

>  <Cat> (138)
S1541

>  <Name> (138)
Selisistat (EX 527)

>  <Synonyms> (138)
SEN0014196

>  <Target> (138)
Sirtuin

>  <Form> (138)
free base

>  <CAS> (138)
49843-98-3

>  <URL> (138)
http://selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (139)
337

>  <Formula> (139)
C20H31N3O2S2

>  <MolWeight> (139)
409.60904

>  <Cat> (139)
S1556

>  <Name> (139)
PHT-427

>  <Synonyms> (139)
CS-0223

>  <Target> (139)
Akt,PDPK1

>  <Form> (139)
free base

>  <CAS> (139)
1191951-57-1

>  <URL> (139)
http://selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (140)
340

>  <Formula> (140)
C20H20ClN3

>  <MolWeight> (140)
337.8459

>  <Cat> (140)
S1558

>  <Name> (140)
AT7867

>  <Synonyms> (140)
N/A

>  <Target> (140)
Akt,S6 Kinase

>  <Form> (140)
free base

>  <CAS> (140)
857531-00-1

>  <URL> (140)
http://selleckchem.com/products/AT7867.html

$$$$
BMS777607.cdx
csChFnd80/04192409502D

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 35 30  1  0  0  0  0
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M  END
>  <Mol_ID> (141)
341

>  <Formula> (141)
C25H19ClF2N4O4

>  <MolWeight> (141)
512.8925664

>  <Cat> (141)
S1561

>  <Name> (141)
BMS-777607

>  <Synonyms> (141)
BMS 817378

>  <Target> (141)
Axl,c-Met,RON,Tyro3

>  <Form> (141)
free base

>  <CAS> (141)
1025720-94-8

>  <URL> (141)
http://selleckchem.com/products/BMS-777607.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END
>  <Mol_ID> (142)
345

>  <Formula> (142)
C21H21NO2S

>  <MolWeight> (142)
351.46194

>  <Cat> (142)
S1569

>  <Name> (142)
Tazarotene

>  <Synonyms> (142)
AGN190168

>  <Target> (142)
Retinoid Receptor

>  <Form> (142)
free base

>  <CAS> (142)
118292-40-3

>  <URL> (142)
http://selleckchem.com/products/Tazarotene(Avage).html

$$$$
Fasudil HCl.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (143)
348

>  <Formula> (143)
C14H18ClN3O2S

>  <MolWeight> (143)
327.82962

>  <Cat> (143)
S1573

>  <Name> (143)
Fasudil (HA-1077) HCl

>  <Synonyms> (143)
AT-877,HA-1077 HCl

>  <Target> (143)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (143)
Hydrochloride

>  <CAS> (143)
105628-07-7

>  <URL> (143)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (144)
349

>  <Formula> (144)
C31H37N5O3

>  <MolWeight> (144)
527.65718

>  <Cat> (144)
S1574

>  <Name> (144)
Doramapimod (BIRB 796)

>  <Synonyms> (144)
N/A

>  <Target> (144)
JNK,p38 MAPK,Raf,Src

>  <Form> (144)
free base

>  <CAS> (144)
285983-48-4

>  <URL> (144)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Candesartan.cdx
csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
351

>  <Formula> (145)
C24H20N6O3

>  <MolWeight> (145)
440.454

>  <Cat> (145)
S1578

>  <Name> (145)
Candesartan (CV-11974)

>  <Synonyms> (145)
CV-11974

>  <Target> (145)
Angiotensin Receptor

>  <Form> (145)
free base

>  <CAS> (145)
139481-59-7

>  <URL> (145)
http://selleckchem.com/products/Candesartan(Atacand).html

$$$$
Apixaban.cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (146)
353

>  <Formula> (146)
C25H25N5O4

>  <MolWeight> (146)
459.4971

>  <Cat> (146)
S1593

>  <Name> (146)
Apixaban (BMS 562247-01)

>  <Synonyms> (146)
BMS 562247-01

>  <Target> (146)
Factor Xa

>  <Form> (146)
free base

>  <CAS> (146)
503612-47-3

>  <URL> (146)
http://selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (147)
354

>  <Formula> (147)
C19H27N3O4

>  <MolWeight> (147)
361.43538

>  <Cat> (147)
S1594

>  <Name> (147)
Semagacestat (LY450139)

>  <Synonyms> (147)
N/A

>  <Target> (147)
Beta Amyloid,Notch,Secretase

>  <Form> (147)
free base

>  <CAS> (147)
425386-60-3

>  <URL> (147)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$
Reserpine.cdx
csChFnd80/04192409502D

 47 52  0  0  0  0  0  0  0  0999 V2000
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    7.4161   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0534    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0534    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   10.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    8.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   12.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   12.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   11.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    9.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0534    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8409    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0534    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2658    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4783    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6865    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1114    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1114    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3196    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5320    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3196    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5320    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8989    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
 11 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  6  0  0  0
 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (148)
355

>  <Formula> (148)
C33H40N2O9

>  <MolWeight> (148)
608.6787

>  <Cat> (148)
S1601

>  <Name> (148)
Reserpine

>  <Synonyms> (148)
N/A

>  <Target> (148)
VMAT

>  <Form> (148)
free base

>  <CAS> (148)
50-55-5

>  <URL> (148)
http://selleckchem.com/products/Reserpine.html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (149)
358

>  <Formula> (149)
C14H13N5O5S2

>  <MolWeight> (149)
395.41352

>  <Cat> (149)
S1605

>  <Name> (149)
Cefdinir

>  <Synonyms> (149)
FK 482, PD 134393, CI-983

>  <Target> (149)
Antibiotics,Bacterial

>  <Form> (149)
free base

>  <CAS> (149)
91832-40-5

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

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (150)
359

>  <Formula> (150)
C22H17ClN2

>  <MolWeight> (150)
344.83678

>  <Cat> (150)
S1606

>  <Name> (150)
Clotrimazole

>  <Synonyms> (150)
BAY b 5097, FB 5097

>  <Target> (150)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (150)
free base

>  <CAS> (150)
23593-75-1

>  <URL> (150)
http://selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (151)
363

>  <Formula> (151)
C16H16ClN3O3S

>  <MolWeight> (151)
365.83454

>  <Cat> (151)
S1610

>  <Name> (151)
Metolazone

>  <Synonyms> (151)
SR 720-22

>  <Target> (151)
Others

>  <Form> (151)
free base

>  <CAS> (151)
17560-51-9

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (152)
364

>  <Formula> (152)
C29H35NO2

>  <MolWeight> (152)
429.5937

>  <Cat> (152)
S2606

>  <Name> (152)
Mifepristone (RU486)

>  <Synonyms> (152)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (152)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (152)
free base

>  <CAS> (152)
84371-65-3

>  <URL> (152)
http://selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (153)
365

>  <Formula> (153)
C8H5F3N2OS

>  <MolWeight> (153)
234.1983096

>  <Cat> (153)
S1614

>  <Name> (153)
Riluzole (PK 26124)

>  <Synonyms> (153)
RP-54274, PK 26124

>  <Target> (153)
GluR,Sodium Channel

>  <Form> (153)
free base

>  <CAS> (153)
1744-22-5

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

$$$$
SULLA (sulfameter).cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (154)
367

>  <Formula> (154)
C11H12N4O3S

>  <MolWeight> (154)
280.30298

>  <Cat> (154)
S1618

>  <Name> (154)
Sulfameter

>  <Synonyms> (154)
N/A

>  <Target> (154)
Bacterial

>  <Form> (154)
free base

>  <CAS> (154)
651-06-9

>  <URL> (154)
http://selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (155)
369

>  <Formula> (155)
C21H26O5

>  <MolWeight> (155)
358.42814

>  <Cat> (155)
S1622

>  <Name> (155)
Prednisone (NSC-10023)

>  <Synonyms> (155)
Adasone,NSC-10023

>  <Target> (155)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (155)
free base

>  <CAS> (155)
53-03-2

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (156)
370

>  <Formula> (156)
C5H9NO3S

>  <MolWeight> (156)
163.19486

>  <Cat> (156)
S1623

>  <Name> (156)
Acetylcysteine (N-acetylcysteine)

>  <Synonyms> (156)
N-acetylcysteine

>  <Target> (156)
Antiviral,Apoptosis related,Ferroptosis,NF-¦ÊB,ROS,TNF-alpha

>  <Form> (156)
free base

>  <CAS> (156)
616-91-1

>  <URL> (156)
http://selleckchem.com/products/acetylcysteine.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (157)
371

>  <Formula> (157)
C20H24O2

>  <MolWeight> (157)
296.40336

>  <Cat> (157)
S1625

>  <Name> (157)
Ethinyl Estradiol

>  <Synonyms> (157)
N/A

>  <Target> (157)
Estrogen/progestogen Receptor

>  <Form> (157)
free base

>  <CAS> (157)
57-63-6

>  <URL> (157)
http://selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (158)
373

>  <Formula> (158)
C12H9N3O5S

>  <MolWeight> (158)
307.28196

>  <Cat> (158)
S1627

>  <Name> (158)
Nitazoxanide (NSC 697855)

>  <Synonyms> (158)
NTZ, NSC 697855

>  <Target> (158)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (158)
free base

>  <CAS> (158)
55981-09-4

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

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (159)
374

>  <Formula> (159)
C24H31FO6

>  <MolWeight> (159)
434.4977432

>  <Cat> (159)
S1628

>  <Name> (159)
Triamcinolone Acetonide

>  <Synonyms> (159)
N/A

>  <Target> (159)
Glucocorticoid Receptor

>  <Form> (159)
free base

>  <CAS> (159)
76-25-5

>  <URL> (159)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/04192409502D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (160)
375

>  <Formula> (160)
C29H53NO5

>  <MolWeight> (160)
495.73482

>  <Cat> (160)
S1629

>  <Name> (160)
Orlistat (Ro 18-0647)

>  <Synonyms> (160)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (160)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (160)
free base

>  <CAS> (160)
96829-58-2

>  <URL> (160)
http://selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (161)
376

>  <Formula> (161)
C5H4N4O

>  <MolWeight> (161)
136.11146

>  <Cat> (161)
S1630

>  <Name> (161)
Allopurinol

>  <Synonyms> (161)
N/A

>  <Target> (161)
ROS

>  <Form> (161)
Free Base

>  <CAS> (161)
315-30-0

>  <URL> (161)
http://selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (162)
377

>  <Formula> (162)
C5H4N4NaO+

>  <MolWeight> (162)
159.10123

>  <Cat> (162)
S1631

>  <Name> (162)
Allopurinol Sodium

>  <Synonyms> (162)
N/A

>  <Target> (162)
ROS

>  <Form> (162)
Sodium Salt

>  <CAS> (162)
17795-21-0

>  <URL> (162)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (163)
379

>  <Formula> (163)
C13H18O2

>  <MolWeight> (163)
206.28082

>  <Cat> (163)
S1638

>  <Name> (163)
Ibuprofen (NSC 256857)

>  <Synonyms> (163)
Dolgesic,NSC 256857

>  <Target> (163)
COX

>  <Form> (163)
free base

>  <CAS> (163)
15687-27-1

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

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (164)
381

>  <Formula> (164)
C7H6ClN3O4S2

>  <MolWeight> (164)
295.72324

>  <Cat> (164)
S1641

>  <Name> (164)
Chlorothiazide

>  <Synonyms> (164)
N/A

>  <Target> (164)
Others

>  <Form> (164)
free base

>  <CAS> (164)
58-94-6

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

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
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  8 20  1  1  0  0  0
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 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (165)
382

>  <Formula> (165)
C24H40O4

>  <MolWeight> (165)
392.572

>  <Cat> (165)
S1643

>  <Name> (165)
Ursodiol

>  <Synonyms> (165)
Ursodeoxycholic acid, UDCA

>  <Target> (165)
FXR

>  <Form> (165)
free base

>  <CAS> (165)
128-13-2

>  <URL> (165)
http://selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
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 10 11  1  0  0  0  0
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  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (166)
383

>  <Formula> (166)
C6H6N4O4

>  <MolWeight> (166)
198.13624

>  <Cat> (166)
S1644

>  <Name> (166)
Nitrofural

>  <Synonyms> (166)
Nitrofurazone

>  <Target> (166)
Anti-infection

>  <Form> (166)
free base

>  <CAS> (166)
59-87-0

>  <URL> (166)
http://selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
Adenosine.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  6  1  1  0  0  0
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  3  8  1  6  0  0  0
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  6 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (167)
385

>  <Formula> (167)
C10H13N5O4

>  <MolWeight> (167)
267.24132

>  <Cat> (167)
S1647

>  <Name> (167)
Adenosine

>  <Synonyms> (167)
N/A

>  <Target> (167)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (167)
free base

>  <CAS> (167)
58-61-7

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

$$$$
Artemisinin.cdx
csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (168)
386

>  <Formula> (168)
C15H22O5

>  <MolWeight> (168)
282.33218

>  <Cat> (168)
S1282

>  <Name> (168)
Artemisinin

>  <Synonyms> (168)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (168)
ADC Cytotoxin,Anti-infection

>  <Form> (168)
free base

>  <CAS> (168)
63968-64-9

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

$$$$
AT101.cdx
csChFnd80/04192409502D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (169)
388

>  <Formula> (169)
C32H34O10

>  <MolWeight> (169)
578.60636

>  <Cat> (169)
S2812

>  <Name> (169)
(R)-(-)-Gossypol acetic acid

>  <Synonyms> (169)
AT-101 acetic acid, (-)-Gossypol acetic acid, (R)-Gossypol acetic acid

>  <Target> (169)
Apoptosis related,Autophagy,Bcl-2

>  <Form> (169)
free base

>  <CAS> (169)
866541-93-7

>  <URL> (169)
https://www.selleckchem.com/products/at101-acetic-acid.html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (170)
390

>  <Formula> (170)
C10H14N2O5

>  <MolWeight> (170)
242.22856

>  <Cat> (170)
S1651

>  <Name> (170)
Telbivudine

>  <Synonyms> (170)
NV 02B

>  <Target> (170)
Reverse Transcriptase

>  <Form> (170)
free base

>  <CAS> (170)
3424-98-4

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

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (171)
391

>  <Formula> (171)
C13H12O2

>  <MolWeight> (171)
200.23318

>  <Cat> (171)
S1652

>  <Name> (171)
Monobenzone

>  <Synonyms> (171)
Benoquin

>  <Target> (171)
Tyrosinase

>  <Form> (171)
free base

>  <CAS> (171)
103-16-2

>  <URL> (171)
http://selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (172)
392

>  <Formula> (172)
C20H28O2

>  <MolWeight> (172)
300.43512

>  <Cat> (172)
S1653

>  <Name> (172)
Tretinoin (NSC 122758)

>  <Synonyms> (172)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (172)
Retinoid Receptor

>  <Form> (172)
free base

>  <CAS> (172)
302-79-4

>  <URL> (172)
http://selleckchem.com/products/Tretinoin(Aberela).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (173)
394

>  <Formula> (173)
C24H21F2NO3

>  <MolWeight> (173)
409.4252464

>  <Cat> (173)
S1655

>  <Name> (173)
Ezetimibe (SCH-58235)

>  <Synonyms> (173)
SCH-58235

>  <Target> (173)
LDL

>  <Form> (173)
free base

>  <CAS> (173)
163222-33-1

>  <URL> (173)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (174)
397

>  <Formula> (174)
C18H22O2

>  <MolWeight> (174)
270.36608

>  <Cat> (174)
S1665

>  <Name> (174)
Estrone

>  <Synonyms> (174)
N/A

>  <Target> (174)
Estrogen/progestogen Receptor

>  <Form> (174)
free base

>  <CAS> (174)
53-16-7

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

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (175)
399

>  <Formula> (175)
C24H31ClO7

>  <MolWeight> (175)
466.95174

>  <Cat> (175)
S1669

>  <Name> (175)
Loteprednol etabonate

>  <Synonyms> (175)
N/A

>  <Target> (175)
Glucocorticoid Receptor

>  <Form> (175)
free base

>  <CAS> (175)
82034-46-6

>  <URL> (175)
http://selleckchem.com/products/Loteprednol-etabonate.html

$$$$
Pregnenolone.cdx
csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (176)
401

>  <Formula> (176)
C21H32O2

>  <MolWeight> (176)
316.47758

>  <Cat> (176)
S1914

>  <Name> (176)
Pregnenolone

>  <Synonyms> (176)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (176)
Estrogen/progestogen Receptor

>  <Form> (176)
free base

>  <CAS> (176)
145-13-1

>  <URL> (176)
http://selleckchem.com/products/pregnenolone.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (177)
405

>  <Formula> (177)
C10H20N2S4

>  <MolWeight> (177)
296.5392

>  <Cat> (177)
S1680

>  <Name> (177)
Disulfiram (NSC 190940)

>  <Synonyms> (177)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (177)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (177)
free base

>  <CAS> (177)
97-77-8

>  <URL> (177)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (178)
406

>  <Formula> (178)
C7H7NO3

>  <MolWeight> (178)
153.13538

>  <Cat> (178)
S1681

>  <Name> (178)
Mesalamine (5-ASA)

>  <Synonyms> (178)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (178)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (178)
free base

>  <CAS> (178)
89-57-6

>  <URL> (178)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/04192409502D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (179)
408

>  <Formula> (179)
C28H37FO7

>  <MolWeight> (179)
504.5875832

>  <Cat> (179)
S1688

>  <Name> (179)
Betamethasone Dipropionate

>  <Synonyms> (179)
SCH 11460

>  <Target> (179)
Glucocorticoid Receptor

>  <Form> (179)
Free Base

>  <CAS> (179)
5593-20-4

>  <URL> (179)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (180)
409

>  <Formula> (180)
C22H28O5

>  <MolWeight> (180)
372.45472

>  <Cat> (180)
S1689

>  <Name> (180)
Meprednisone

>  <Synonyms> (180)
NSC 527579, SCH 4358

>  <Target> (180)
Glucocorticoid Receptor

>  <Form> (180)
free base

>  <CAS> (180)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/04192409502D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (181)
410

>  <Formula> (181)
C27H37FO6

>  <MolWeight> (181)
476.5774832

>  <Cat> (181)
S1690

>  <Name> (181)
Betamethasone Valerate

>  <Synonyms> (181)
N/A

>  <Target> (181)
Glucocorticoid Receptor

>  <Form> (181)
free base

>  <CAS> (181)
2152-44-5

>  <URL> (181)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (182)
415

>  <Formula> (182)
C21H30O5

>  <MolWeight> (182)
362.4599

>  <Cat> (182)
S1696

>  <Name> (182)
Hydrocortisone (NSC 10483)

>  <Synonyms> (182)
Cortisol

>  <Target> (182)
Glucocorticoid Receptor

>  <Form> (182)
free base

>  <CAS> (182)
50-23-7

>  <URL> (182)
http://selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (183)
416

>  <Formula> (183)
C24H32O6

>  <MolWeight> (183)
416.50728

>  <Cat> (183)
S1701

>  <Name> (183)
Desonide

>  <Synonyms> (183)
N/A

>  <Target> (183)
Glucocorticoid Receptor

>  <Form> (183)
free base

>  <CAS> (183)
638-94-8

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

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (184)
419

>  <Formula> (184)
C21H30O2

>  <MolWeight> (184)
314.4617

>  <Cat> (184)
S1705

>  <Name> (184)
Progesterone (NSC 9704)

>  <Synonyms> (184)
NSC 64377, Pregn-4-ene-3,20-dione,NSC 9704

>  <Target> (184)
Estrogen/progestogen Receptor

>  <Form> (184)
free base

>  <CAS> (184)
57-83-0

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

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (185)
420

>  <Formula> (185)
C8H11N3O3S

>  <MolWeight> (185)
229.25624

>  <Cat> (185)
S1706

>  <Name> (185)
Lamivudine (BCH-189)

>  <Synonyms> (185)
GR109714X, BCH-189

>  <Target> (185)
COVID-19,Reverse Transcriptase

>  <Form> (185)
free base

>  <CAS> (185)
134678-17-4

>  <URL> (185)
http://selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (186)
421

>  <Formula> (186)
C18H24O2

>  <MolWeight> (186)
272.38196

>  <Cat> (186)
S1709

>  <Name> (186)
Estradiol

>  <Synonyms> (186)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (186)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (186)
free base

>  <CAS> (186)
50-28-2

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (187)
422

>  <Formula> (187)
C21H15N3O4

>  <MolWeight> (187)
373.3615

>  <Cat> (187)
S1712

>  <Name> (187)
Deferasirox (ICL-670)

>  <Synonyms> (187)
CGP-72670, ICL-670

>  <Target> (187)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (187)
free base

>  <CAS> (187)
201530-41-8

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

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (188)
425

>  <Formula> (188)
C21H27N5O4S

>  <MolWeight> (188)
445.53518

>  <Cat> (188)
S1715

>  <Name> (188)
Glipizide

>  <Synonyms> (188)
CP-28720,K 4024

>  <Target> (188)
Potassium Channel

>  <Form> (188)
free base

>  <CAS> (188)
29094-61-9

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

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (189)
426

>  <Formula> (189)
C23H28ClN3O5S

>  <MolWeight> (189)
494.00352

>  <Cat> (189)
S1716

>  <Name> (189)
Glyburide (Glibenclamide)

>  <Synonyms> (189)
Glibenclamide

>  <Target> (189)
Potassium Channel

>  <Form> (189)
free base

>  <CAS> (189)
10238-21-8

>  <URL> (189)
http://selleckchem.com/products/Glyburide(Diabeta).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (190)
430

>  <Formula> (190)
C19H16ClNO4

>  <MolWeight> (190)
357.78764

>  <Cat> (190)
S1723

>  <Name> (190)
Indomethacin (NSC-77541)

>  <Synonyms> (190)
Indometacin,NSC-77541

>  <Target> (190)
COX

>  <Form> (190)
free base

>  <CAS> (190)
53-86-1

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

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (191)
432

>  <Formula> (191)
C15H22O3

>  <MolWeight> (191)
250.33338

>  <Cat> (191)
S1729

>  <Name> (191)
Gemfibrozil

>  <Synonyms> (191)
CI-719

>  <Target> (191)
PPAR

>  <Form> (191)
free base

>  <CAS> (191)
25812-30-0

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

$$$$
LOZOL (indapamide).cdx
csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (192)
433

>  <Formula> (192)
C16H16ClN3O3S

>  <MolWeight> (192)
365.83454

>  <Cat> (192)
S1730

>  <Name> (192)
Indapamide

>  <Synonyms> (192)
N/A

>  <Target> (192)
Others

>  <Form> (192)
free base

>  <CAS> (192)
26807-65-8

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (193)
434

>  <Formula> (193)
C22H30O5

>  <MolWeight> (193)
374.4706

>  <Cat> (193)
S1733

>  <Name> (193)
Methylprednisolone (NSC-19987)

>  <Synonyms> (193)
NSC-19987,U 7532

>  <Target> (193)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (193)
free base

>  <CAS> (193)
83-43-2

>  <URL> (193)
http://selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (194)
435

>  <Formula> (194)
C14H13N3O4S2

>  <MolWeight> (194)
351.40072

>  <Cat> (194)
S1734

>  <Name> (194)
Meloxicam

>  <Synonyms> (194)
N/A

>  <Target> (194)
COX

>  <Form> (194)
free base

>  <CAS> (194)
71125-38-7

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

$$$$
Mesna.cdx
csChFnd80/04192409502D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (195)
436

>  <Formula> (195)
C2H5NaO3S2

>  <MolWeight> (195)
164.17907

>  <Cat> (195)
S1735

>  <Name> (195)
Mesna

>  <Synonyms> (195)
N/A

>  <Target> (195)
Others

>  <Form> (195)
Sodium Salt

>  <CAS> (195)
19767-45-4

>  <URL> (195)
http://selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (196)
437

>  <Formula> (196)
C11H15NO5

>  <MolWeight> (196)
241.2405

>  <Cat> (196)
S1736

>  <Name> (196)
Methocarbamol

>  <Synonyms> (196)
AHR 85

>  <Target> (196)
Carbonic Anhydrase

>  <Form> (196)
free base

>  <CAS> (196)
532-03-6

>  <URL> (196)
http://selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/04192409502D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (197)
438

>  <Formula> (197)
C33H30N4O2

>  <MolWeight> (197)
514.6169

>  <Cat> (197)
S1738

>  <Name> (197)
Telmisartan

>  <Synonyms> (197)
BIBR 277

>  <Target> (197)
Angiotensin Receptor

>  <Form> (197)
free base

>  <CAS> (197)
144701-48-4

>  <URL> (197)
http://selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/04192409502D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (198)
439

>  <Formula> (198)
C10H7N3S

>  <MolWeight> (198)
201.24768

>  <Cat> (198)
S1739

>  <Name> (198)
Thiabendazole

>  <Synonyms> (198)
N/A

>  <Target> (198)
P450 (e.g. CYP17)

>  <Form> (198)
free base

>  <CAS> (198)
148-79-8

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

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/04192409502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (199)
442

>  <Formula> (199)
C21H26N2O7

>  <MolWeight> (199)
418.44034

>  <Cat> (199)
S1747

>  <Name> (199)
Nimodipine

>  <Synonyms> (199)
BAY E 9736

>  <Target> (199)
Autophagy,Calcium Channel

>  <Form> (199)
free base

>  <CAS> (199)
66085-59-4

>  <URL> (199)
http://selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/04192409502D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (200)
444

>  <Formula> (200)
C50H46CaF2N2O8

>  <MolWeight> (200)
880.9836464

>  <Cat> (200)
S1759

>  <Name> (200)
Pitavastatin (NK-104) calcium

>  <Synonyms> (200)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (200)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (200)
Calcium salt

>  <CAS> (200)
147526-32-7

>  <URL> (200)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (201)
445

>  <Formula> (201)
C5H5N3O

>  <MolWeight> (201)
123.1127

>  <Cat> (201)
S1762

>  <Name> (201)
Pyrazinamide

>  <Synonyms> (201)
Pyrazinoic Acid Amide

>  <Target> (201)
Bacterial

>  <Form> (201)
free base

>  <CAS> (201)
98-96-4

>  <URL> (201)
http://selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (202)
449

>  <Formula> (202)
C18H18ClNS

>  <MolWeight> (202)
315.86022

>  <Cat> (202)
S1771

>  <Name> (202)
Chlorprothixene

>  <Synonyms> (202)
Minithixen,Truxal

>  <Target> (202)
Dopamine Receptor

>  <Form> (202)
free base

>  <CAS> (202)
113-59-7

>  <URL> (202)
http://selleckchem.com/products/Chlorprothixene.html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (203)
450

>  <Formula> (203)
C22H24N2O9

>  <MolWeight> (203)
460.43396

>  <Cat> (203)
S1773

>  <Name> (203)
Oxytetracycline (Terramycin)

>  <Synonyms> (203)
Terramycin

>  <Target> (203)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (203)
free base

>  <CAS> (203)
79-57-2

>  <URL> (203)
http://selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (204)
451

>  <Formula> (204)
C5H5N5S

>  <MolWeight> (204)
167.1917

>  <Cat> (204)
S1774

>  <Name> (204)
Thioguanine (NSC 752)

>  <Synonyms> (204)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (204)
DNA Methyltransferase

>  <Form> (204)
free base

>  <CAS> (204)
154-42-7

>  <URL> (204)
http://selleckchem.com/products/Thioguanine.html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (205)
453

>  <Formula> (205)
C8H10N2S

>  <MolWeight> (205)
166.2434

>  <Cat> (205)
S1777

>  <Name> (205)
Ethionamide

>  <Synonyms> (205)
Bayer 5312

>  <Target> (205)
Antibiotics

>  <Form> (205)
free base

>  <CAS> (205)
536-33-4

>  <URL> (205)
http://selleckchem.com/products/Ethionamide.html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (206)
459

>  <Formula> (206)
C25H38O5

>  <MolWeight> (206)
418.56622

>  <Cat> (206)
S1792

>  <Name> (206)
Simvastatin (MK 733)

>  <Synonyms> (206)
MK-0733, MK 733

>  <Target> (206)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (206)
free base

>  <CAS> (206)
79902-63-9

>  <URL> (206)
http://selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (207)
460

>  <Formula> (207)
C23H32N2O5

>  <MolWeight> (207)
416.51058

>  <Cat> (207)
S1793

>  <Name> (207)
Ramipril

>  <Synonyms> (207)
HOE-498

>  <Target> (207)
ACE,RAAS

>  <Form> (207)
free base

>  <CAS> (207)
87333-19-5

>  <URL> (207)
http://selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (208)
461

>  <Formula> (208)
C20H21ClO4

>  <MolWeight> (208)
360.83134

>  <Cat> (208)
S1794

>  <Name> (208)
Fenofibrate (NSC-281319)

>  <Synonyms> (208)
NSC-281319

>  <Target> (208)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (208)
free base

>  <CAS> (208)
49562-28-9

>  <URL> (208)
http://selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (209)
462

>  <Formula> (209)
C24H33N3O4

>  <MolWeight> (209)
427.53652

>  <Cat> (209)
S1799

>  <Name> (209)
Ranolazine

>  <Synonyms> (209)
CVT 303, RS 43285-003

>  <Target> (209)
Calcium Channel

>  <Form> (209)
Free Base

>  <CAS> (209)
95635-55-5

>  <URL> (209)
http://selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/04192409502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (210)
463

>  <Formula> (210)
C13H23ClN4O3S

>  <MolWeight> (210)
350.86472

>  <Cat> (210)
S1801

>  <Name> (210)
Ranitidine Hydrochloride

>  <Synonyms> (210)
AH19065

>  <Target> (210)
Histamine Receptor

>  <Form> (210)
Hydrochloride

>  <CAS> (210)
66357-59-3

>  <URL> (210)
http://selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (211)
464

>  <Formula> (211)
C6H6N2O3

>  <MolWeight> (211)
154.12344

>  <Cat> (211)
S1806

>  <Name> (211)
Acipimox

>  <Synonyms> (211)
Olbemox,K-9321

>  <Target> (211)
Others

>  <Form> (211)
free base

>  <CAS> (211)
51037-30-0

>  <URL> (211)
http://selleckchem.com/products/Acipimox.html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (212)
466

>  <Formula> (212)
C17H18N2O6

>  <MolWeight> (212)
346.33462

>  <Cat> (212)
S1808

>  <Name> (212)
Nifedipine (BAY-a-1040)

>  <Synonyms> (212)
BAY-a-1040

>  <Target> (212)
Calcium Channel

>  <Form> (212)
free base

>  <CAS> (212)
21829-25-4

>  <URL> (212)
http://selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (213)
467

>  <Formula> (213)
C6H9Cl2N7O

>  <MolWeight> (213)
266.08796

>  <Cat> (213)
S1811

>  <Name> (213)
Amiloride (MK-870) HCl

>  <Synonyms> (213)
MK-870 HCl

>  <Target> (213)
Calcium Channel,Serine Protease,Sodium Channel

>  <Form> (213)
Hydrochloride

>  <CAS> (213)
2016-88-8

>  <URL> (213)
http://selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
CTEP.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0657    4.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0632    6.6591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8705    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4754    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1287    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (214)
469

>  <Formula> (214)
C19H13ClF3N3O

>  <MolWeight> (214)
391.7742296

>  <Cat> (214)
S2861

>  <Name> (214)
CTEP (RO4956371)

>  <Synonyms> (214)
N/A

>  <Target> (214)
GluR

>  <Form> (214)
free base

>  <CAS> (214)
871362-31-1

>  <URL> (214)
http://selleckchem.com/products/ctep.html

$$$$
Amlodipine besylate.cdx
csChFnd80/04192409502D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5620    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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  3 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (215)
470

>  <Formula> (215)
C26H31ClN2O8S

>  <MolWeight> (215)
567.05094

>  <Cat> (215)
S1813

>  <Name> (215)
Amlodipine Besylate

>  <Synonyms> (215)
N/A

>  <Target> (215)
Calcium Channel

>  <Form> (215)
Besylate

>  <CAS> (215)
111470-99-6

>  <URL> (215)
http://selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (216)
473

>  <Formula> (216)
C24H40O4

>  <MolWeight> (216)
392.572

>  <Cat> (216)
S1843

>  <Name> (216)
Chenodeoxycholic Acid

>  <Synonyms> (216)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid,CDCA

>  <Target> (216)
FXR

>  <Form> (216)
free base

>  <CAS> (216)
474-25-9

>  <URL> (216)
http://selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
clemastine fumarate.cdx
csChFnd80/04192409502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (217)
475

>  <Formula> (217)
C25H30ClNO5

>  <MolWeight> (217)
459.9624

>  <Cat> (217)
S1847

>  <Name> (217)
Clemastine (HS-592) fumarate

>  <Synonyms> (217)
HS-592 fumarate, Meclastine fumarate

>  <Target> (217)
Autophagy,Histamine Receptor,mTOR

>  <Form> (217)
Fumarate

>  <CAS> (217)
14976-57-9

>  <URL> (217)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (218)
476

>  <Formula> (218)
C15H10O4

>  <MolWeight> (218)
254.2375

>  <Cat> (218)
S1849

>  <Name> (218)
Daidzein

>  <Synonyms> (218)
N/A

>  <Target> (218)
PPAR

>  <Form> (218)
free base

>  <CAS> (218)
486-66-8

>  <URL> (218)
http://selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (219)
477

>  <Formula> (219)
C5H6N2OS

>  <MolWeight> (219)
142.17894

>  <Cat> (219)
S3138

>  <Name> (219)
Methylthiouracil

>  <Synonyms> (219)
NSC-193526, NSC-9378,MTU

>  <Target> (219)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (219)
free base

>  <CAS> (219)
56-04-2

>  <URL> (219)
http://selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (220)
478

>  <Formula> (220)
C6H7N3O

>  <MolWeight> (220)
137.13928

>  <Cat> (220)
S1937

>  <Name> (220)
Isoniazid

>  <Synonyms> (220)
N/A

>  <Target> (220)
Fatty Acid Synthase

>  <Form> (220)
free base

>  <CAS> (220)
54-85-3

>  <URL> (220)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/04192409502D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (221)
480

>  <Formula> (221)
C24H32N2O9

>  <MolWeight> (221)
492.51888

>  <Cat> (221)
S1941

>  <Name> (221)
Enalapril Maleate

>  <Synonyms> (221)
MK-421 Maleate

>  <Target> (221)
ACE,RAAS

>  <Form> (221)
Maleate

>  <CAS> (221)
76095-16-4

>  <URL> (221)
http://selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (222)
481

>  <Formula> (222)
C11H8O2

>  <MolWeight> (222)
172.18002

>  <Cat> (222)
S1949

>  <Name> (222)
Menadione (NSC 4170)

>  <Synonyms> (222)
Vitamin K3,NSC 4170

>  <Target> (222)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (222)
free base

>  <CAS> (222)
58-27-5

>  <URL> (222)
http://selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/04192409502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (223)
482

>  <Formula> (223)
C4H12ClN5

>  <MolWeight> (223)
165.62458

>  <Cat> (223)
S1950

>  <Name> (223)
Metformin HCl

>  <Synonyms> (223)
1,1-Dimethylbiguanide HCl

>  <Target> (223)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (223)
Hydrochloride

>  <CAS> (223)
1115-70-4

>  <URL> (223)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/04192409502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (224)
483

>  <Formula> (224)
C12H8O4

>  <MolWeight> (224)
216.18952

>  <Cat> (224)
S1952

>  <Name> (224)
Methoxsalen

>  <Synonyms> (224)
Xanthotoxin, NCI-C55903

>  <Target> (224)
P450 (e.g. CYP17)

>  <Form> (224)
free base

>  <CAS> (224)
298-81-7

>  <URL> (224)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04192409502D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 27 28  2  0  0  0  0
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 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (225)
488

>  <Formula> (225)
C32H37NO8

>  <MolWeight> (225)
563.63808

>  <Cat> (225)
S1972

>  <Name> (225)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (225)
Istubal,ICI 46474 Citrate

>  <Target> (225)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (225)
Citrate

>  <CAS> (225)
54965-24-1

>  <URL> (225)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (226)
491

>  <Formula> (226)
C7H10N2OS

>  <MolWeight> (226)
170.2321

>  <Cat> (226)
S1988

>  <Name> (226)
Propylthiouracil

>  <Synonyms> (226)
NSC 6498, NSC 70461

>  <Target> (226)
Peroxidases

>  <Form> (226)
free base

>  <CAS> (226)
51-52-5

>  <URL> (226)
http://selleckchem.com/products/Propylthiouracil.html

$$$$
untitled.cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4217    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (227)
492

>  <Formula> (227)
C23H23ClFNO5

>  <MolWeight> (227)
447.8838232

>  <Cat> (227)
S2001

>  <Name> (227)
Elvitegravir (JTK-303)

>  <Synonyms> (227)
GS-9137,JTK-303,D06677

>  <Target> (227)
Integrase

>  <Form> (227)
free base

>  <CAS> (227)
697761-98-1

>  <URL> (227)
http://selleckchem.com/products/Elvitegravir.html

$$$$
Raltegravir.cdx
csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4983    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3439    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 15  1  0  0  0  0
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  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (228)
494

>  <Formula> (228)
C20H21FN6O5

>  <MolWeight> (228)
444.4163432

>  <Cat> (228)
S2005

>  <Name> (228)
Raltegravir (MK-0518)

>  <Synonyms> (228)
MK-0518

>  <Target> (228)
Integrase

>  <Form> (228)
free base

>  <CAS> (228)
518048-05-0

>  <URL> (228)
http://selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (229)
495

>  <Formula> (229)
C12H13ClN4

>  <MolWeight> (229)
248.71142

>  <Cat> (229)
S2006

>  <Name> (229)
Pyrimethamine

>  <Synonyms> (229)
RP 4753

>  <Target> (229)
DHFR

>  <Form> (229)
free base

>  <CAS> (229)
58-14-0

>  <URL> (229)
http://selleckchem.com/products/Pyrimethamine.html

$$$$
Shikimic acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (230)
498

>  <Formula> (230)
C7H10O5

>  <MolWeight> (230)
174.1513

>  <Cat> (230)
S2356

>  <Name> (230)
Shikimic Acid

>  <Synonyms> (230)
Shikimate

>  <Target> (230)
Others

>  <Form> (230)
free base

>  <CAS> (230)
138-59-0

>  <URL> (230)
http://selleckchem.com/products/Shikimic-acid(Shikimate).html

$$$$
Silibinin.cdx
csChFnd80/04192409502D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (231)
499

>  <Formula> (231)
C25H22O10

>  <MolWeight> (231)
482.43618

>  <Cat> (231)
S2357

>  <Name> (231)
Silibinin (NSC 651520)

>  <Synonyms> (231)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (231)
Others

>  <Form> (231)
free base

>  <CAS> (231)
22888-70-6

>  <URL> (231)
http://selleckchem.com/products/Silibinin(Silybin).html

$$$$
Synephrine.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (232)
502

>  <Formula> (232)
C9H13NO2

>  <MolWeight> (232)
167.20502

>  <Cat> (232)
S2362

>  <Name> (232)
Synephrine

>  <Synonyms> (232)
Oxedrine

>  <Target> (232)
Adrenergic Receptor

>  <Form> (232)
free base

>  <CAS> (232)
94-07-5

>  <URL> (232)
http://selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tangeretin.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (233)
503

>  <Formula> (233)
C20H20O7

>  <MolWeight> (233)
372.3686

>  <Cat> (233)
S2363

>  <Name> (233)
Tangeretin

>  <Synonyms> (233)
Tangeritin

>  <Target> (233)
Antioxidant

>  <Form> (233)
free base

>  <CAS> (233)
481-53-8

>  <URL> (233)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/04192409502D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (234)
504

>  <Formula> (234)
C18H12O3

>  <MolWeight> (234)
276.28608

>  <Cat> (234)
S2364

>  <Name> (234)
Tanshinone I

>  <Synonyms> (234)
N/A

>  <Target> (234)
Phospholipase (e.g. PLA)

>  <Form> (234)
free base

>  <CAS> (234)
568-73-0

>  <URL> (234)
http://selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/04192409502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (235)
505

>  <Formula> (235)
C19H18O3

>  <MolWeight> (235)
294.34442

>  <Cat> (235)
S2365

>  <Name> (235)
Tanshinone IIA

>  <Synonyms> (235)
Tanshinone B

>  <Target> (235)
Lipase

>  <Form> (235)
free base

>  <CAS> (235)
568-72-9

>  <URL> (235)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/04192409502D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (236)
506

>  <Formula> (236)
C33H42O19

>  <MolWeight> (236)
742.67518

>  <Cat> (236)
S2369

>  <Name> (236)
Troxerutin

>  <Synonyms> (236)
N/A

>  <Target> (236)
NLR,ROS

>  <Form> (236)
free base

>  <CAS> (236)
7085-55-4

>  <URL> (236)
http://selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (237)
507

>  <Formula> (237)
C30H48O3

>  <MolWeight> (237)
456.70032

>  <Cat> (237)
S2370

>  <Name> (237)
Ursolic Acid

>  <Synonyms> (237)
NSC 167406, NSC-4060, Prunol, Urson, Malol

>  <Target> (237)
Others

>  <Form> (237)
free base

>  <CAS> (237)
77-52-1

>  <URL> (237)
http://selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (238)
508

>  <Formula> (238)
C11H14O3

>  <MolWeight> (238)
194.22706

>  <Cat> (238)
S2371

>  <Name> (238)
Vanillylacetone

>  <Synonyms> (238)
NSC 15335

>  <Target> (238)
NF-¦ÊB

>  <Form> (238)
free base

>  <CAS> (238)
122-48-5

>  <URL> (238)
http://selleckchem.com/products/Vanillylacetone.html

$$$$
5-HTP.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (239)
511

>  <Formula> (239)
C11H12N2O3

>  <MolWeight> (239)
220.22458

>  <Cat> (239)
S2374

>  <Name> (239)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (239)
NSC-92523

>  <Target> (239)
Others

>  <Form> (239)
free base

>  <CAS> (239)
56-69-9

>  <URL> (239)
http://selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Aloin.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (240)
512

>  <Formula> (240)
C21H22O9

>  <MolWeight> (240)
418.39398

>  <Cat> (240)
S2375

>  <Name> (240)
Aloin

>  <Synonyms> (240)
Barbaloin, Barbalin

>  <Target> (240)
Tyrosinase

>  <Form> (240)
free base

>  <CAS> (240)
1415-73-2

>  <URL> (240)
http://selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/04192409502D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (241)
513

>  <Formula> (241)
C42H65NO16

>  <MolWeight> (241)
839.9626

>  <Cat> (241)
S2376

>  <Name> (241)
Ammonium Glycyrrhizinate

>  <Synonyms> (241)
AMGZ, Glycyram, Glycyrrhizin ammonium salt, Glycyrrhizic acid ammonium salt

>  <Target> (241)
Dehydrogenase,High-mobility Group

>  <Form> (241)
Glycyrrhizic acid salt

>  <CAS> (241)
1407-03-0

>  <URL> (241)
http://selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Biochanin A.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (242)
514

>  <Formula> (242)
C16H12O5

>  <MolWeight> (242)
284.26348

>  <Cat> (242)
S2377

>  <Name> (242)
Biochanin A

>  <Synonyms> (242)
4-Methylgenistein

>  <Target> (242)
FAAH

>  <Form> (242)
free base

>  <CAS> (242)
491-80-5

>  <URL> (242)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Diosmetin.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (243)
517

>  <Formula> (243)
C16H12O6

>  <MolWeight> (243)
300.26288

>  <Cat> (243)
S2380

>  <Name> (243)
Diosmetin

>  <Synonyms> (243)
Luteolin 4-methyl ether

>  <Target> (243)
P450 (e.g. CYP17)

>  <Form> (243)
free base

>  <CAS> (243)
520-34-3

>  <URL> (243)
http://selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
D-Mannitol.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
M  END
>  <Mol_ID> (244)
518

>  <Formula> (244)
C6H14O6

>  <MolWeight> (244)
182.17176

>  <Cat> (244)
S2381

>  <Name> (244)
D-Mannitol

>  <Synonyms> (244)
Osmitrol

>  <Target> (244)
Others

>  <Form> (244)
free base

>  <CAS> (244)
69-65-8

>  <URL> (244)
http://selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Hordenine.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (245)
521

>  <Formula> (245)
C10H15NO

>  <MolWeight> (245)
165.2322

>  <Cat> (245)
S2385

>  <Name> (245)
Hordenine

>  <Synonyms> (245)
N/A

>  <Target> (245)
Antibiotics,Bacterial

>  <Form> (245)
free base

>  <CAS> (245)
539-15-1

>  <URL> (245)
http://selleckchem.com/products/Hordenine.html

$$$$
L-carnitine.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (246)
524

>  <Formula> (246)
C7H15NO3

>  <MolWeight> (246)
161.1989

>  <Cat> (246)
S2388

>  <Name> (246)
L-carnitine

>  <Synonyms> (246)
Levocarnitine,Carnitor, vitamin BT, Karnitin,L(-)-Carnitine

>  <Target> (246)
Others

>  <Form> (246)
quaternary-N  salt

>  <CAS> (246)
541-15-1

>  <URL> (246)
http://selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/04192409502D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
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 32 33  1  0  0  0  0
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 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
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 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (247)
525

>  <Formula> (247)
C27H34O14

>  <MolWeight> (247)
582.55046

>  <Cat> (247)
S2389

>  <Name> (247)
Naringin Dihydrochalcone

>  <Synonyms> (247)
N/A

>  <Target> (247)
P450 (e.g. CYP17)

>  <Form> (247)
free base

>  <CAS> (247)
18916-17-1

>  <URL> (247)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
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  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (248)
526

>  <Formula> (248)
C20H22O8

>  <MolWeight> (248)
390.38388

>  <Cat> (248)
S2390

>  <Name> (248)
Polydatin

>  <Synonyms> (248)
Piceid

>  <Target> (248)
Phospholipase (e.g. PLA)

>  <Form> (248)
free base

>  <CAS> (248)
65914-17-2

>  <URL> (248)
http://selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/04192409502D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (249)
527

>  <Formula> (249)
C34H56N2O12

>  <MolWeight> (249)
684.81464

>  <Cat> (249)
S1856

>  <Name> (249)
Metoprolol Tartrate

>  <Synonyms> (249)
CGP 2175E

>  <Target> (249)
Adrenergic Receptor

>  <Form> (249)
Tartrate

>  <CAS> (249)
56392-17-7

>  <URL> (249)
http://selleckchem.com/products/metoprolol-tartrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (250)
532

>  <Formula> (250)
C19H21ClN2O3S

>  <MolWeight> (250)
392.89964

>  <Cat> (250)
S2046

>  <Name> (250)
Pioglitazone HCl

>  <Synonyms> (250)
AD-4833, U-72107E

>  <Target> (250)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
112529-15-4

>  <URL> (250)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$

csChFnd80/04192409502D

 77 82  0  0  1  0  0  0  0  0999 V2000
   11.6494   13.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (251)
536

>  <Formula> (251)
C58H66O15S2

>  <MolWeight> (251)
1067.26564

>  <Cat> (251)
S2637

>  <Name> (251)
Fasiglifam(TAK-875) Hemihydrate

>  <Synonyms> (251)
N/A

>  <Target> (251)
GPR

>  <Form> (251)
Hemihydrate

>  <CAS> (251)
1374598-80-7

>  <URL> (251)
http://selleckchem.com/products/tak-875.html

$$$$
Anacetrapib.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (252)
538

>  <Formula> (252)
C30H25F10NO3

>  <MolWeight> (252)
637.508432

>  <Cat> (252)
S2748

>  <Name> (252)
Anacetrapib (MK-0859)

>  <Synonyms> (252)
N/A

>  <Target> (252)
CETP,LDL

>  <Form> (252)
free base

>  <CAS> (252)
875446-37-0

>  <URL> (252)
http://selleckchem.com/products/anacetrapib-mk-0859.html

$$$$
AT13387.cdx
csChFnd80/04192409502D

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Onalespib (AT13387)

>  <Synonyms> (253)
N/A

>  <Target> (253)
HSP (HSP90)

>  <Form> (253)
free base

>  <CAS> (253)
912999-49-6

>  <URL> (253)
http://selleckchem.com/products/at13387.html

$$$$
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>  <Mol_ID> (254)
545

>  <Formula> (254)
C20H17Cl2N9O2

>  <MolWeight> (254)
486.31408

>  <Cat> (254)
S2745

>  <Name> (254)
CHIR-98014

>  <Synonyms> (254)
CT98014

>  <Target> (254)
GSK-3

>  <Form> (254)
free base

>  <CAS> (254)
252935-94-7

>  <URL> (254)
http://selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (255)
546

>  <Formula> (255)
C20H20N4O3

>  <MolWeight> (255)
364.3978

>  <Cat> (255)
S1159

>  <Name> (255)
Ganetespib (STA-9090)

>  <Synonyms> (255)
N/A

>  <Target> (255)
Apoptosis related,HSP (HSP90)

>  <Form> (255)
free base

>  <CAS> (255)
888216-25-9

>  <URL> (255)
http://selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Lapatinib freebase.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (256)
548

>  <Formula> (256)
C29H26ClFN4O4S

>  <MolWeight> (256)
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>  <Cat> (256)
S2111

>  <Name> (256)
Lapatinib (GW-572016)

>  <Synonyms> (256)
GSK572016, GW2016

>  <Target> (256)
Autophagy,EGFR,Ferroptosis,HER2

>  <Form> (256)
free base

>  <CAS> (256)
231277-92-2

>  <URL> (256)
http://selleckchem.com/products/lapatinib.html

$$$$
MK-8245.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (257)
549

>  <Formula> (257)
C17H16BrFN6O4

>  <MolWeight> (257)
467.2491432

>  <Cat> (257)
S1158

>  <Name> (257)
MK-8245

>  <Synonyms> (257)
N/A

>  <Target> (257)
SCD

>  <Form> (257)
free base

>  <CAS> (257)
1030612-90-8

>  <URL> (257)
http://selleckchem.com/products/mk-8245.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (258)
550

>  <Formula> (258)
C32H29F3N6O6

>  <MolWeight> (258)
650.6044696

>  <Cat> (258)
S2749

>  <Name> (258)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (258)
N/A

>  <Target> (258)
mTOR,PI3K

>  <Form> (258)
maleate

>  <CAS> (258)
1245537-68-1

>  <URL> (258)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (259)
552

>  <Formula> (259)
C25H21N7O3

>  <MolWeight> (259)
467.47934

>  <Cat> (259)
S1219

>  <Name> (259)
YM201636

>  <Synonyms> (259)
N/A

>  <Target> (259)
Autophagy,PI3K,PIKfyve

>  <Form> (259)
free base

>  <CAS> (259)
371942-69-7

>  <URL> (259)
http://selleckchem.com/products/ym201636.html

$$$$
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>  <Mol_ID> (260)
556

>  <Formula> (260)
C30H42N2O9

>  <MolWeight> (260)
574.66248

>  <Cat> (260)
S2685

>  <Name> (260)
KW-2478

>  <Synonyms> (260)
N/A

>  <Target> (260)
HSP (HSP90)

>  <Form> (260)
free base

>  <CAS> (260)
819812-04-9

>  <URL> (260)
http://selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (261)
557

>  <Formula> (261)
C6H7N5

>  <MolWeight> (261)
149.15328

>  <Cat> (261)
S2767

>  <Name> (261)
3-Methyladenine (3-MA)

>  <Synonyms> (261)
NSC 66389

>  <Target> (261)
Autophagy,Mitophagy,PI3K

>  <Form> (261)
free base

>  <CAS> (261)
5142-23-4

>  <URL> (261)
http://selleckchem.com/products/3-methyladenine.html

$$$$
BX-795.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (262)
559

>  <Formula> (262)
C23H26IN7O2S

>  <MolWeight> (262)
591.46771

>  <Cat> (262)
S1274

>  <Name> (262)
BX-795

>  <Synonyms> (262)
N/A

>  <Target> (262)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (262)
free base

>  <CAS> (262)
702675-74-9

>  <URL> (262)
http://selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (263)
560

>  <Formula> (263)
C20H23BrN8O

>  <MolWeight> (263)
471.35362

>  <Cat> (263)
S1275

>  <Name> (263)
BX-912

>  <Synonyms> (263)
N/A

>  <Target> (263)
PDK

>  <Form> (263)
free base

>  <CAS> (263)
702674-56-4

>  <URL> (263)
http://selleckchem.com/products/bx-912.html

$$$$
CEP-18770.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (264)
561

>  <Formula> (264)
C21H28BN3O5

>  <MolWeight> (264)
413.27512

>  <Cat> (264)
S1157

>  <Name> (264)
Delanzomib (CEP-18770)

>  <Synonyms> (264)
N/A

>  <Target> (264)
Proteasome

>  <Form> (264)
free base

>  <CAS> (264)
847499-27-8

>  <URL> (264)
http://selleckchem.com/products/cep-18770.html

$$$$
Dalcetrapib£¨JTT-705£©.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (265)
564

>  <Formula> (265)
C23H35NO2S

>  <MolWeight> (265)
389.5945

>  <Cat> (265)
S2772

>  <Name> (265)
Dalcetrapib (JTT-705)

>  <Synonyms> (265)
RO4607381

>  <Target> (265)
CETP

>  <Form> (265)
free base

>  <CAS> (265)
211513-37-0

>  <URL> (265)
http://selleckchem.com/products/dalcetrapib-jtt-705.html

$$$$
CUDC-907.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (266)
568

>  <Formula> (266)
C23H24N8O4S

>  <MolWeight> (266)
508.55286

>  <Cat> (266)
S2759

>  <Name> (266)
Fimepinostat (CUDC-907)

>  <Synonyms> (266)
N/A

>  <Target> (266)
Apoptosis related,HDAC,PI3K

>  <Form> (266)
free base

>  <CAS> (266)
1339928-25-4

>  <URL> (266)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$
CPI-613.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (267)
576

>  <Formula> (267)
C22H28O2S2

>  <MolWeight> (267)
388.58652

>  <Cat> (267)
S2776

>  <Name> (267)
Devimistat (CPI-613)

>  <Synonyms> (267)
N/A

>  <Target> (267)
Apoptosis related,Dehydrogenase

>  <Form> (267)
free base

>  <CAS> (267)
95809-78-2

>  <URL> (267)
http://selleckchem.com/products/cpi-613.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (268)
580

>  <Formula> (268)
C14H12O3S2

>  <MolWeight> (268)
292.37328

>  <Cat> (268)
S2781

>  <Name> (268)
RITA (NSC 652287)

>  <Synonyms> (268)
N/A

>  <Target> (268)
E3 Ligase ,p53

>  <Form> (268)
free base

>  <CAS> (268)
213261-59-7

>  <URL> (268)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/04192409502D

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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (269)
581

>  <Formula> (269)
C25H30N6O3

>  <MolWeight> (269)
462.5441

>  <Cat> (269)
S2783

>  <Name> (269)
Vistusertib (AZD2014)

>  <Synonyms> (269)
N/A

>  <Target> (269)
Apoptosis related,Autophagy,mTOR

>  <Form> (269)
free base

>  <CAS> (269)
1009298-59-2

>  <URL> (269)
http://selleckchem.com/products/azd2014.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
  2 20  2  0  0  0  0
  1 21  1  0  0  0  0
  4 22  1  0  0  0  0
 23 24  1  0  0  0  0
 13 23  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (270)
584

>  <Formula> (270)
C19H17ClN2O3

>  <MolWeight> (270)
356.80288

>  <Cat> (270)
S2787

>  <Name> (270)
Laquinimod

>  <Synonyms> (270)
ABR-215062, LAQ

>  <Target> (270)
Immunology & Inflammation related

>  <Form> (270)
free base

>  <CAS> (270)
248281-84-7

>  <URL> (270)
http://selleckchem.com/products/laquinimod-abr-215062.html

$$$$
Torcetrapib.cdx
csChFnd80/04192409502D

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2915    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0748    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4375    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 18 19  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (271)
587

>  <Formula> (271)
C26H25F9N2O4

>  <MolWeight> (271)
600.4733288

>  <Cat> (271)
S2792

>  <Name> (271)
Torcetrapib

>  <Synonyms> (271)
CP-529414

>  <Target> (271)
CETP

>  <Form> (271)
free base

>  <CAS> (271)
262352-17-0

>  <URL> (271)
http://selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
Rimonabant.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
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  8  9  1  0  0  0  0
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 16 21  2  0  0  0  0
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 17 23  1  0  0  0  0
  1 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (272)
590

>  <Formula> (272)
C22H21Cl3N4O

>  <MolWeight> (272)
463.78734

>  <Cat> (272)
S3021

>  <Name> (272)
Rimonabant (SR141716)

>  <Synonyms> (272)
SR141716

>  <Target> (272)
Acyltransferase,Bacterial,Cannabinoid Receptor,MmpL3,Transferase

>  <Form> (272)
free base

>  <CAS> (272)
168273-06-1

>  <URL> (272)
http://selleckchem.com/products/rimonabant-sr141716.html

$$$$
PMSF.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (273)
594

>  <Formula> (273)
C7H7FO2S

>  <MolWeight> (273)
174.1926832

>  <Cat> (273)
S3025

>  <Name> (273)
PMSF

>  <Synonyms> (273)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (273)
Cysteine Protease,Serine Protease

>  <Form> (273)
free base

>  <CAS> (273)
329-98-6

>  <URL> (273)
http://selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
VU 0357121.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
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 20 10  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (274)
597

>  <Formula> (274)
C17H17F2NO2

>  <MolWeight> (274)
305.3191864

>  <Cat> (274)
S2795

>  <Name> (274)
VU 0357121

>  <Synonyms> (274)
N/A

>  <Target> (274)
GluR

>  <Form> (274)
free base

>  <CAS> (274)
433967-28-3

>  <URL> (274)
http://selleckchem.com/products/vu-0357121.html

$$$$
Lonafarnib.cdx
csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0934    6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    5.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5848    6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2982    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   10.5260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6798    6.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943    4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8705    5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467    6.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498    6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0611    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8404    6.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    4.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (275)
598

>  <Formula> (275)
C27H31Br2ClN4O2

>  <MolWeight> (275)
638.82164

>  <Cat> (275)
S2797

>  <Name> (275)
Lonafarnib (SCH66336)

>  <Synonyms> (275)
SCH66336

>  <Target> (275)
Ras,Transferase

>  <Form> (275)
free base

>  <CAS> (275)
193275-84-2

>  <URL> (275)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/04192409502D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3312    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    8.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    6.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    8.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1934    9.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4916    8.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893    9.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    8.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  4 20  1  1  0  0  0
 12 21  1  1  0  0  0
  7 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (276)
599

>  <Formula> (276)
C27H44O7

>  <MolWeight> (276)
480.63406

>  <Cat> (276)
S2417

>  <Name> (276)
20-Hydroxyecdysone

>  <Synonyms> (276)
Ecdysterone, 20E, B-ecdysone, Commisterone, Crustecdysone

>  <Target> (276)
ADC Cytotoxin,Caspase

>  <Form> (276)
free base

>  <CAS> (276)
5289-74-7

>  <URL> (276)
http://selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (277)
600

>  <Formula> (277)
C9H14ClNO2

>  <MolWeight> (277)
203.66596

>  <Cat> (277)
S2438

>  <Name> (277)
Synephrine HCl

>  <Synonyms> (277)
N/A

>  <Target> (277)
Adrenergic Receptor

>  <Form> (277)
Hydrochloride

>  <CAS> (277)
5985-28-4

>  <URL> (277)
http://selleckchem.com/products/synephrine-hcl.html

$$$$
Sirtinol.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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 27 28  2  0  0  0  0
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  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (278)
601

>  <Formula> (278)
C26H22N2O2

>  <MolWeight> (278)
394.46508

>  <Cat> (278)
S2804

>  <Name> (278)
Sirtinol

>  <Synonyms> (278)
N/A

>  <Target> (278)
Sirtuin

>  <Form> (278)
free base

>  <CAS> (278)
410536-97-9

>  <URL> (278)
http://selleckchem.com/products/sirtinol.html

$$$$
Bindarit.cdx
csChFnd80/04192409502D

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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (279)
602

>  <Formula> (279)
C19H20N2O3

>  <MolWeight> (279)
324.3737

>  <Cat> (279)
S3032

>  <Name> (279)
Bindarit (AF?2838)

>  <Synonyms> (279)
AF 2838

>  <Target> (279)
CCR,Immunology & Inflammation related

>  <Form> (279)
free base

>  <CAS> (279)
130641-38-2

>  <URL> (279)
http://selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/04192409502D

 29 34  0  0  0  0  0  0  0  0999 V2000
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (280)
603

>  <Formula> (280)
C26H32N2O

>  <MolWeight> (280)
388.54508

>  <Cat> (280)
S2803

>  <Name> (280)
Galeterone

>  <Synonyms> (280)
TOK-001

>  <Target> (280)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (280)
free base

>  <CAS> (280)
851983-85-2

>  <URL> (280)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/04192409502D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8430   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2306    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0207   13.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7533   14.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (281)
604

>  <Formula> (281)
C41H42N4O8

>  <MolWeight> (281)
718.79418

>  <Cat> (281)
S1786

>  <Name> (281)
Verteporfin (CL 318952)

>  <Synonyms> (281)
CL 318952, Visudyne

>  <Target> (281)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (281)
free base

>  <CAS> (281)
129497-78-5

>  <URL> (281)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/04192409502D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2167    6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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Atazanavir (BMS-232632) Sulfate

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BMS-232632-05, Reyataz

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HIV Protease

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Sulfate

>  <CAS> (282)
229975-97-7

>  <URL> (282)
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Akt

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free base

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1001264-89-6

>  <URL> (283)
http://selleckchem.com/products/gdc-0068.html

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>  <URL> (284)
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    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (285)
611

>  <Formula> (285)
C24H15F3N4O

>  <MolWeight> (285)
432.3973096

>  <Cat> (285)
S2817

>  <Name> (285)
Torin 2

>  <Synonyms> (285)
N/A

>  <Target> (285)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (285)
free base

>  <CAS> (285)
1223001-51-1

>  <URL> (285)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4888    4.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4156    5.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7226    6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411    3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4008    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    3.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625    5.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    3.5967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.7651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (286)
612

>  <Formula> (286)
C19H22F3N5O2S

>  <MolWeight> (286)
441.4704896

>  <Cat> (286)
S2814

>  <Name> (286)
Alpelisib (BYL719)

>  <Synonyms> (286)
N/A

>  <Target> (286)
PI3K

>  <Form> (286)
free base

>  <CAS> (286)
1217486-61-7

>  <URL> (286)
http://selleckchem.com/products/byl719.html

$$$$
Pravastatin sodium.cdx
csChFnd80/04192409502D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (287)
616

>  <Formula> (287)
C23H35NaO7

>  <MolWeight> (287)
446.50957

>  <Cat> (287)
S3036

>  <Name> (287)
Pravastatin sodium

>  <Synonyms> (287)
CS-514 Sodium

>  <Target> (287)
HMG-CoA Reductase

>  <Form> (287)
sodium

>  <CAS> (287)
81131-70-6

>  <URL> (287)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Quercetin.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (288)
619

>  <Formula> (288)
C15H10O7

>  <MolWeight> (288)
302.2357

>  <Cat> (288)
S2391

>  <Name> (288)
Quercetin (NSC 9221)

>  <Synonyms> (288)
Sophoretin, C.I. 75720

>  <Target> (288)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (288)
Free Base

>  <CAS> (288)
117-39-5

>  <URL> (288)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sesamin.cdx
csChFnd80/04192409502D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    4.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7620    5.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5495    6.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    4.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    7.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (289)
620

>  <Formula> (289)
C20H18O6

>  <MolWeight> (289)
354.35332

>  <Cat> (289)
S2392

>  <Name> (289)
Sesamin

>  <Synonyms> (289)
Fagarol, Fsesamin

>  <Target> (289)
Others

>  <Form> (289)
free base

>  <CAS> (289)
607-80-7

>  <URL> (289)
http://selleckchem.com/products/Sesamin(Fagarol).html

$$$$
Sorbitol.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (290)
621

>  <Formula> (290)
C6H14O6

>  <MolWeight> (290)
182.17176

>  <Cat> (290)
S2393

>  <Name> (290)
Sorbitol

>  <Synonyms> (290)
Glucitol

>  <Target> (290)
Others

>  <Form> (290)
free base

>  <CAS> (290)
50-70-4

>  <URL> (290)
http://selleckchem.com/products/Sorbitol(Glucitol).html

$$$$
Naringenin.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (291)
622

>  <Formula> (291)
C15H12O5

>  <MolWeight> (291)
272.25278

>  <Cat> (291)
S2394

>  <Name> (291)
Naringenin

>  <Synonyms> (291)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (291)
P450 (e.g. CYP17)

>  <Form> (291)
free base

>  <CAS> (291)
480-41-1

>  <URL> (291)
http://selleckchem.com/products/naringenin.html

$$$$
Salidroside.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (292)
623

>  <Formula> (292)
C14H20O7

>  <MolWeight> (292)
300.3044

>  <Cat> (292)
S2396

>  <Name> (292)
Salidroside

>  <Synonyms> (292)
Rhodioloside

>  <Target> (292)
Mitophagy,mTOR,PREP

>  <Form> (292)
free base

>  <CAS> (292)
10338-51-9

>  <URL> (292)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (293)
624

>  <Formula> (293)
C21H22ClNO4

>  <MolWeight> (293)
387.85668

>  <Cat> (293)
S2397

>  <Name> (293)
Palmatine chloride

>  <Synonyms> (293)
N/A

>  <Target> (293)
Calcium Channel

>  <Form> (293)
Chloride

>  <CAS> (293)
10605-02-4

>  <URL> (293)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/04192409502D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (294)
627

>  <Formula> (294)
C33H34N6O6

>  <MolWeight> (294)
610.65966

>  <Cat> (294)
S2037

>  <Name> (294)
Candesartan Cilexetil

>  <Synonyms> (294)
TCV-116

>  <Target> (294)
Angiotensin Receptor

>  <Form> (294)
free base

>  <CAS> (294)
145040-37-5

>  <URL> (294)
http://selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
dextrose.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (295)
628

>  <Formula> (295)
C6H12O6

>  <MolWeight> (295)
180.15588

>  <Cat> (295)
S2123

>  <Name> (295)
Dextrose

>  <Synonyms> (295)
D-glucose

>  <Target> (295)
Others

>  <Form> (295)
free base

>  <CAS> (295)
50-99-7

>  <URL> (295)
http://selleckchem.com/products/Dextrose(D-glucose).html

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  9  1  6  0  0  0
  4 10  1  6  0  0  0
M  END
>  <Mol_ID> (296)
629

>  <Formula> (296)
C5H10O5

>  <MolWeight> (296)
150.1299

>  <Cat> (296)
S2124

>  <Name> (296)
Xylose

>  <Synonyms> (296)
Wood sugar

>  <Target> (296)
Others

>  <Form> (296)
free base

>  <CAS> (296)
25990-60-7, 58-86-6

>  <URL> (296)
http://selleckchem.com/products/Xylose.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (297)
632

>  <Formula> (297)
C16H21NO3

>  <MolWeight> (297)
275.34284

>  <Cat> (297)
S2127

>  <Name> (297)
S-(+)-Rolipram

>  <Synonyms> (297)
N/A

>  <Target> (297)
PDE

>  <Form> (297)
free base

>  <CAS> (297)
85416-73-5

>  <URL> (297)
http://selleckchem.com/products/sRolipram.html

$$$$
Roflumilast.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (298)
634

>  <Formula> (298)
C17H14Cl2F2N2O3

>  <MolWeight> (298)
403.2074664

>  <Cat> (298)
S2131

>  <Name> (298)
Roflumilast (B9302-107)

>  <Synonyms> (298)
APTA 2217, B9302-107, BY 217, BYK 20869

>  <Target> (298)
PDE

>  <Form> (298)
free base

>  <CAS> (298)
162401-32-3

>  <URL> (298)
http://selleckchem.com/products/Roflumilast(Daxas).html

$$$$
AZD8330.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 23 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (299)
636

>  <Formula> (299)
C16H17FIN3O4

>  <MolWeight> (299)
461.2267532

>  <Cat> (299)
S2134

>  <Name> (299)
AZD8330

>  <Synonyms> (299)
ARRY704

>  <Target> (299)
MEK

>  <Form> (299)
free base

>  <CAS> (299)
869357-68-6

>  <URL> (299)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Biotin.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (300)
637

>  <Formula> (300)
C10H16N2O3S

>  <MolWeight> (300)
244.31064

>  <Cat> (300)
S3130

>  <Name> (300)
Biotin (Vitamin B7)

>  <Synonyms> (300)
N/A

>  <Target> (300)
Dyes,Vitamin

>  <Form> (300)
free base

>  <CAS> (300)
58-85-5

>  <URL> (300)
http://selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Dexamethasone acetate.cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (301)
638

>  <Formula> (301)
C24H31FO6

>  <MolWeight> (301)
434.4977432

>  <Cat> (301)
S3124

>  <Name> (301)
Dexamethasone Acetate

>  <Synonyms> (301)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (301)
Complement System,COVID-19,IL Receptor

>  <Form> (301)
free base

>  <CAS> (301)
1177-87-3

>  <URL> (301)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
GSK 1292263.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (302)
642

>  <Formula> (302)
C23H28N4O4S

>  <MolWeight> (302)
456.55782

>  <Cat> (302)
S2149

>  <Name> (302)
GSK1292263

>  <Synonyms> (302)
N/A

>  <Target> (302)
GPR

>  <Form> (302)
free base

>  <CAS> (302)
1032823-75-8

>  <URL> (302)
http://selleckchem.com/products/GSK1292263.html

$$$$
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>  <Formula> (303)
C34H41N7O5

>  <MolWeight> (303)
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>  <Cat> (303)
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>  <Name> (303)
Dabigatran (BIBR-1048) etexilate

>  <Synonyms> (303)
BIBR-1048

>  <Target> (303)
Thrombin

>  <Form> (303)
free base

>  <CAS> (303)
211915-06-9

>  <URL> (303)
http://selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
raf265.cdx
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   19.8199    7.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6399    8.9094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3874    6.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199    7.7807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
>  <Mol_ID> (304)
650

>  <Formula> (304)
C24H16F6N6O

>  <MolWeight> (304)
518.4138592

>  <Cat> (304)
S2161

>  <Name> (304)
RAF265 (CHIR-265)

>  <Synonyms> (304)
N/A

>  <Target> (304)
Apoptosis related,Raf,VEGFR

>  <Form> (304)
free base

>  <CAS> (304)
927880-90-8

>  <URL> (304)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$
MLN2238.cdx
csChFnd80/04192409502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (305)
656

>  <Formula> (305)
C14H19BCl2N2O4

>  <MolWeight> (305)
361.02866

>  <Cat> (305)
S2180

>  <Name> (305)
Ixazomib (MLN2238)

>  <Synonyms> (305)
N/A

>  <Target> (305)
Autophagy,Proteasome

>  <Form> (305)
Free Base

>  <CAS> (305)
1072833-77-2

>  <URL> (305)
http://selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/04192409502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (306)
657

>  <Formula> (306)
C19H19ClN2

>  <MolWeight> (306)
310.82056

>  <Cat> (306)
S4012

>  <Name> (306)
Desloratadine

>  <Synonyms> (306)
SCH-34117, NSC 675447

>  <Target> (306)
Histamine Receptor

>  <Form> (306)
free base

>  <CAS> (306)
100643-71-8

>  <URL> (306)
http://selleckchem.com/products/desloratadine.html

$$$$
MLN9708.cdx
csChFnd80/04192409502D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (307)
660

>  <Formula> (307)
C20H23BCl2N2O9

>  <MolWeight> (307)
517.12162

>  <Cat> (307)
S2181

>  <Name> (307)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (307)
N/A

>  <Target> (307)
Autophagy,Proteasome

>  <Form> (307)
free base

>  <CAS> (307)
1201902-80-8

>  <URL> (307)
http://selleckchem.com/products/MLN9708.html

$$$$
ivermectin.cdx
csChFnd80/04192409502D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5754    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0002    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2439    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2085    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5796    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2127    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0002   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4251    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6375   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4251   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1401    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458   11.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    9.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0540    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3629    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7878   11.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1547    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (308)
662

>  <Formula> (308)
C48H74O14

>  <MolWeight> (308)
875.09276

>  <Cat> (308)
S1351

>  <Name> (308)
Ivermectin (MK-933)

>  <Synonyms> (308)
MK-933

>  <Target> (308)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (308)
Free Base

>  <CAS> (308)
70288-86-7

>  <URL> (308)
http://selleckchem.com/products/Ivermectin.html

$$$$
Avasimibe.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (309)
664

>  <Formula> (309)
C29H43NO4S

>  <MolWeight> (309)
501.72102

>  <Cat> (309)
S2187

>  <Name> (309)
Avasimibe (CI-1011)

>  <Synonyms> (309)
PD-148515

>  <Target> (309)
Acyltransferase,P450 (e.g. CYP17)

>  <Form> (309)
free base

>  <CAS> (309)
166518-60-1

>  <URL> (309)
http://selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
R406.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (310)
667

>  <Formula> (310)
C28H29FN6O8S

>  <MolWeight> (310)
628.6286632

>  <Cat> (310)
S2194

>  <Name> (310)
R406

>  <Synonyms> (310)
N/A

>  <Target> (310)
Apoptosis related,FLT3,Syk

>  <Form> (310)
Besylate

>  <CAS> (310)
841290-81-1

>  <URL> (310)
http://selleckchem.com/products/R406.html

$$$$
CYT997.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (311)
668

>  <Formula> (311)
C24H30N6O2

>  <MolWeight> (311)
434.534

>  <Cat> (311)
S2195

>  <Name> (311)
Lexibulin (CYT997)

>  <Synonyms> (311)
SRI-32007

>  <Target> (311)
Microtubule Associated

>  <Form> (311)
free base

>  <CAS> (311)
917111-44-5

>  <URL> (311)
http://selleckchem.com/products/CYT997.html

$$$$
OSI 420.cdx
csChFnd80/04192409502D

 29 30  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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 22 28  1  0  0  0  0
M  END
>  <Mol_ID> (312)
672

>  <Formula> (312)
C21H22ClN3O4

>  <MolWeight> (312)
415.87008

>  <Cat> (312)
S2205

>  <Name> (312)
OSI-420

>  <Synonyms> (312)
DesMethyl Erlotinib (CP-473420) HCl

>  <Target> (312)
EGFR

>  <Form> (312)
Hydrochloride

>  <CAS> (312)
183320-51-6

>  <URL> (312)
http://selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
DAPT.cdx
csChFnd80/04192409502D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (313)
676

>  <Formula> (313)
C23H26F2N2O4

>  <MolWeight> (313)
432.4603464

>  <Cat> (313)
S2215

>  <Name> (313)
DAPT (GSI-IX)

>  <Synonyms> (313)
LY-374973

>  <Target> (313)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (313)
free base

>  <CAS> (313)
208255-80-5

>  <URL> (313)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
PP442.cdx
csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 14  2  0  0  0  0
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 22 17  1  0  0  0  0
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M  END
>  <Mol_ID> (314)
679

>  <Formula> (314)
C16H16N6O

>  <MolWeight> (314)
308.33784

>  <Cat> (314)
S2218

>  <Name> (314)
Torkinib (PP242)

>  <Synonyms> (314)
N/A

>  <Target> (314)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (314)
free base

>  <CAS> (314)
1092351-67-1

>  <URL> (314)
http://selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/04192409502D

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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (315)
681

>  <Formula> (315)
C27H27N5O2

>  <MolWeight> (315)
453.53558

>  <Cat> (315)
S2220

>  <Name> (315)
SB590885

>  <Synonyms> (315)
N/A

>  <Target> (315)
Raf

>  <Form> (315)
free base

>  <CAS> (315)
405554-55-4

>  <URL> (315)
http://selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (316)
682

>  <Formula> (316)
C22H18O11

>  <MolWeight> (316)
458.37172

>  <Cat> (316)
S2250

>  <Name> (316)
(-)-Epigallocatechin Gallate

>  <Synonyms> (316)
EGCG

>  <Target> (316)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (316)
free base

>  <CAS> (316)
989-51-5

>  <URL> (316)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    4.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (317)
683

>  <Formula> (317)
C18H16O7

>  <MolWeight> (317)
344.31544

>  <Cat> (317)
S2252

>  <Name> (317)
(+)-Usniacin

>  <Synonyms> (317)
D-Usnic Acid

>  <Target> (317)
Others

>  <Form> (317)
free base

>  <CAS> (317)
7562-61-0

>  <URL> (317)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
3-Indolebutyric acid.cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (318)
684

>  <Formula> (318)
C12H13NO2

>  <MolWeight> (318)
203.23712

>  <Cat> (318)
S2253

>  <Name> (318)
3-Indolebutyric acid (IBA)

>  <Synonyms> (318)
N/A

>  <Target> (318)
Others

>  <Form> (318)
free base

>  <CAS> (318)
133-32-4

>  <URL> (318)
http://selleckchem.com/products/3-Indolebutyric-acid(IBA).html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (319)
685

>  <Formula> (319)
C10H8O3

>  <MolWeight> (319)
176.16872

>  <Cat> (319)
S2256

>  <Name> (319)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (319)
N/A

>  <Target> (319)
Others

>  <Form> (319)
free base

>  <CAS> (319)
90-33-5

>  <URL> (319)
http://selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
AESCULIN.cdx
csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (320)
686

>  <Formula> (320)
C15H16O9

>  <MolWeight> (320)
340.28214

>  <Cat> (320)
S2258

>  <Name> (320)
Esculin

>  <Synonyms> (320)
Aesculin

>  <Target> (320)
Others

>  <Form> (320)
free base

>  <CAS> (320)
531-75-9

>  <URL> (320)
http://selleckchem.com/products/Aesculin(Esculin).html

$$$$
Apigenin.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (321)
689

>  <Formula> (321)
C15H10O5

>  <MolWeight> (321)
270.2369

>  <Cat> (321)
S2262

>  <Name> (321)
Apigenin (LY 080400)

>  <Synonyms> (321)
NSC 83244

>  <Target> (321)
P450 (e.g. CYP17)

>  <Form> (321)
free base

>  <CAS> (321)
520-36-5

>  <URL> (321)
http://selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (322)
690

>  <Formula> (322)
C12H16O7

>  <MolWeight> (322)
272.25124

>  <Cat> (322)
S2263

>  <Name> (322)
Arbutin

>  <Synonyms> (322)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (322)
Tyrosinase

>  <Form> (322)
free base

>  <CAS> (322)
497-76-7

>  <URL> (322)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Baicalein.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (323)
693

>  <Formula> (323)
C15H10O5

>  <MolWeight> (323)
270.2369

>  <Cat> (323)
S2268

>  <Name> (323)
Baicalein

>  <Synonyms> (323)
N/A

>  <Target> (323)
P450 (e.g. CYP17),PREP

>  <Form> (323)
free base

>  <CAS> (323)
491-67-8

>  <URL> (323)
http://selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (324)
694

>  <Formula> (324)
C14H11N

>  <MolWeight> (324)
193.24384

>  <Cat> (324)
S2809

>  <Name> (324)
MPEP

>  <Synonyms> (324)
N/A

>  <Target> (324)
GluR

>  <Form> (324)
free base

>  <CAS> (324)
96206-92-7

>  <URL> (324)
http://selleckchem.com/products/mpep.html

$$$$
Baicalin.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (325)
695

>  <Formula> (325)
C21H18O11

>  <MolWeight> (325)
446.36102

>  <Cat> (325)
S2269

>  <Name> (325)
Baicalin (NSC-661431)

>  <Synonyms> (325)
N/A

>  <Target> (325)
GABA Receptor,PREP

>  <Form> (325)
free base

>  <CAS> (325)
21967-41-9

>  <URL> (325)
http://selleckchem.com/products/Baicalin.html

$$$$
VX 765.cdx
csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (326)
697

>  <Formula> (326)
C24H33ClN4O6

>  <MolWeight> (326)
508.99502

>  <Cat> (326)
S2228

>  <Name> (326)
Belnacasan (VX-765)

>  <Synonyms> (326)
N/A

>  <Target> (326)
Caspase

>  <Form> (326)
free base

>  <CAS> (326)
273404-37-8

>  <URL> (326)
http://selleckchem.com/products/VX-765.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (327)
699

>  <Formula> (327)
C20H18ClNO4

>  <MolWeight> (327)
371.81422

>  <Cat> (327)
S2271

>  <Name> (327)
Berberine chloride (NSC 646666)

>  <Synonyms> (327)
Natural Yellow 18 chloride

>  <Target> (327)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (327)
chloride

>  <CAS> (327)
633-65-8

>  <URL> (327)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (328)
700

>  <Formula> (328)
C15H18O8

>  <MolWeight> (328)
326.29862

>  <Cat> (328)
S2276

>  <Name> (328)
Bilobalide

>  <Synonyms> (328)
N/A

>  <Target> (328)
Others

>  <Form> (328)
free base

>  <CAS> (328)
33570-04-6

>  <URL> (328)
http://selleckchem.com/products/Bilobalide.html

$$$$
Caffeic acid.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (329)
701

>  <Formula> (329)
C9H8O4

>  <MolWeight> (329)
180.15742

>  <Cat> (329)
S2277

>  <Name> (329)
Caffeic Acid

>  <Synonyms> (329)
N/A

>  <Target> (329)
Lipoxygenase,TRP Channel

>  <Form> (329)
free base

>  <CAS> (329)
331-39-5

>  <URL> (329)
http://selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (330)
702

>  <Formula> (330)
C16H18O9

>  <MolWeight> (330)
354.30872

>  <Cat> (330)
S2280

>  <Name> (330)
Chlorogenic Acid

>  <Synonyms> (330)
NSC 407296, Heriguard

>  <Target> (330)
Others

>  <Form> (330)
free base

>  <CAS> (330)
327-97-9

>  <URL> (330)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cinchonidine.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (331)
704

>  <Formula> (331)
C19H22N2O

>  <MolWeight> (331)
294.39078

>  <Cat> (331)
S2282

>  <Name> (331)
Cinchonidine

>  <Synonyms> (331)
N/A

>  <Target> (331)
Anti-infection,Serotonin Transporter

>  <Form> (331)
free base

>  <CAS> (331)
485-71-2

>  <URL> (331)
http://selleckchem.com/products/Cinchonidine.html

$$$$
Cryptotanshinone.cdx
csChFnd80/04192409502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (332)
705

>  <Formula> (332)
C19H20O3

>  <MolWeight> (332)
296.3603

>  <Cat> (332)
S2285

>  <Name> (332)
Cryptotanshinone

>  <Synonyms> (332)
Tanshinone C

>  <Target> (332)
Apoptosis related,Autophagy,STAT

>  <Form> (332)
free base

>  <CAS> (332)
35825-57-1

>  <URL> (332)
http://selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (333)
706

>  <Formula> (333)
C20H25ClN2O5

>  <MolWeight> (333)
408.8759

>  <Cat> (333)
S1905

>  <Name> (333)
Amlodipine

>  <Synonyms> (333)
UK-48340

>  <Target> (333)
Calcium Channel

>  <Form> (333)
free base

>  <CAS> (333)
88150-42-9

>  <URL> (333)
http://selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cyclosporin A.cdx
csChFnd80/04192409502D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (334)
707

>  <Formula> (334)
C62H111N11O12

>  <MolWeight> (334)
1202.61124

>  <Cat> (334)
S2286

>  <Name> (334)
Cyclosporin A (NSC 290193)

>  <Synonyms> (334)
Cyclosporine A, Cyclosporine, Ciclosporin, CsA,NSC 290193

>  <Target> (334)
Antineoplastic and Immunosuppressive Antibiotics,Complement System,Immunology & Inflammation related,phosphatase

>  <Form> (334)
free base

>  <CAS> (334)
59865-13-3

>  <URL> (334)
http://selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (335)
709

>  <Formula> (335)
C15H24O5

>  <MolWeight> (335)
284.34806

>  <Cat> (335)
S2290

>  <Name> (335)
Dihydroartemisinin (DHA)

>  <Synonyms> (335)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (335)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (335)
free base

>  <CAS> (335)
71939-50-9

>  <URL> (335)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/04192409502D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (336)
710

>  <Formula> (336)
C7H16ClNO3

>  <MolWeight> (336)
197.65984

>  <Cat> (336)
S2293

>  <Name> (336)
DL-Carnitine HCl

>  <Synonyms> (336)
N/A

>  <Target> (336)
Others

>  <Form> (336)
Hydrochloride

>  <CAS> (336)
461-05-2

>  <URL> (336)
http://selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (337)
711

>  <Formula> (337)
C15H10O5

>  <MolWeight> (337)
270.2369

>  <Cat> (337)
S2295

>  <Name> (337)
Emodin

>  <Synonyms> (337)
N/A

>  <Target> (337)
Dehydrogenase

>  <Form> (337)
free base

>  <CAS> (337)
518-82-1

>  <URL> (337)
http://selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/04192409502D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (338)
712

>  <Formula> (338)
C30H46O4

>  <MolWeight> (338)
470.68384

>  <Cat> (338)
S2296

>  <Name> (338)
Enoxolone

>  <Synonyms> (338)
Glycyrrhetin

>  <Target> (338)
Dehydrogenase

>  <Form> (338)
free base

>  <CAS> (338)
471-53-4

>  <URL> (338)
http://selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
Fisetin.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (339)
714

>  <Formula> (339)
C15H10O6

>  <MolWeight> (339)
286.2363

>  <Cat> (339)
S2298

>  <Name> (339)
Fisetin

>  <Synonyms> (339)
N/A

>  <Target> (339)
Sirtuin

>  <Form> (339)
free base

>  <CAS> (339)
528-48-3

>  <URL> (339)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Fumalic acid.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (340)
716

>  <Formula> (340)
C10H10O4

>  <MolWeight> (340)
194.184

>  <Cat> (340)
S2300

>  <Name> (340)
Ferulic Acid

>  <Synonyms> (340)
Fumalic Acid

>  <Target> (340)
FGFR

>  <Form> (340)
free base

>  <CAS> (340)
1135-24-6

>  <URL> (340)
http://selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/04192409502D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (341)
717

>  <Formula> (341)
C42H62O16

>  <MolWeight> (341)
822.93208

>  <Cat> (341)
S2302

>  <Name> (341)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (341)
N/A

>  <Target> (341)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (341)
free base

>  <CAS> (341)
1405-86-3

>  <URL> (341)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (342)
718

>  <Formula> (342)
C11H14N2

>  <MolWeight> (342)
174.24226

>  <Cat> (342)
S2304

>  <Name> (342)
Gramine

>  <Synonyms> (342)
N/A

>  <Target> (342)
ADC Cytotoxin,AdipoR,Adrenergic Receptor

>  <Form> (342)
free base

>  <CAS> (342)
87-52-5

>  <URL> (342)
http://selleckchem.com/products/Gramine.html

$$$$

csChFnd80/04192409502D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0619  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2743  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0619   -9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -11.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4868   -9.5925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9116   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9116   -8.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6992   -7.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4868   -8.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431  -10.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0660   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431   -7.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6412  -12.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -11.6925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2743   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -6.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9116   -6.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -10.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0081  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0081  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2206  -12.3925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7999   -9.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -13.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -13.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -10.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9116  -10.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -12.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -8.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -7.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -6.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0436   -6.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2561   -6.8419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2561   -8.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4685   -8.9419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 54 49  1  0  0  0  0
 53 55  1  1  0  0  0
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 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END
>  <Mol_ID> (343)
719

>  <Formula> (343)
C47H80O17

>  <MolWeight> (343)
917.1279

>  <Cat> (343)
S2306

>  <Name> (343)
Gynostemma Extract

>  <Synonyms> (343)
Gynostemma Pentaphyllum, Gypenoside

>  <Target> (343)
Others

>  <Form> (343)
free base

>  <CAS> (343)
80321-63-7

>  <URL> (343)
http://selleckchem.com/products/Gynostemma-Extract.html

$$$$
Tolbutamide.cdx
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
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 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (344)
721

>  <Formula> (344)
C12H18N2O3S

>  <MolWeight> (344)
270.34792

>  <Cat> (344)
S2443

>  <Name> (344)
Tolbutamide?(HLS 831)

>  <Synonyms> (344)
HLS 831

>  <Target> (344)
Potassium Channel

>  <Form> (344)
free base

>  <CAS> (344)
64-77-7

>  <URL> (344)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperidin.cdx
csChFnd80/04192409502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (345)
723

>  <Formula> (345)
C28H34O15

>  <MolWeight> (345)
610.56056

>  <Cat> (345)
S2309

>  <Name> (345)
Hesperidin

>  <Synonyms> (345)
Cirantin

>  <Target> (345)
Others

>  <Form> (345)
free base

>  <CAS> (345)
520-26-3

>  <URL> (345)
http://selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (346)
724

>  <Formula> (346)
C18H18O2

>  <MolWeight> (346)
266.33432

>  <Cat> (346)
S2310

>  <Name> (346)
Honokiol (NSC 293100)

>  <Synonyms> (346)
N/A

>  <Target> (346)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (346)
free base

>  <CAS> (346)
35354-74-6

>  <URL> (346)
http://selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 22  1  1  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (347)
725

>  <Formula> (347)
C24H40O4

>  <MolWeight> (347)
392.572

>  <Cat> (347)
S2311

>  <Name> (347)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (347)
NSC 60672

>  <Target> (347)
GPCR19

>  <Form> (347)
free base

>  <CAS> (347)
83-49-8

>  <URL> (347)
http://selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/04192409502D

 48 52  0  0  0  0  0  0  0  0999 V2000
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   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 31 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
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 11 40  1  0  0  0  0
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 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (348)
726

>  <Formula> (348)
C33H40O15

>  <MolWeight> (348)
676.6617

>  <Cat> (348)
S2312

>  <Name> (348)
Icariin

>  <Synonyms> (348)
N/A

>  <Target> (348)
PDE

>  <Form> (348)
free base

>  <CAS> (348)
489-32-7

>  <URL> (348)
http://selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (349)
727

>  <Formula> (349)
C9H9NO

>  <MolWeight> (349)
147.17386

>  <Cat> (349)
S2313

>  <Name> (349)
Indole-3-carbinol

>  <Synonyms> (349)
N/A

>  <Target> (349)
NF-¦ÊB

>  <Form> (349)
free base

>  <CAS> (349)
700-06-1

>  <URL> (349)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (350)
728

>  <Formula> (350)
C15H10O6

>  <MolWeight> (350)
286.2363

>  <Cat> (350)
S2314

>  <Name> (350)
Kaempferol (NSC 407289)

>  <Synonyms> (350)
Robigenin

>  <Target> (350)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (350)
free base

>  <CAS> (350)
520-18-3

>  <URL> (350)
http://selleckchem.com/products/Kaempferol.html

$$$$
Kinetin.cdx
csChFnd80/04192409502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2922    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (351)
729

>  <Formula> (351)
C10H9N5O

>  <MolWeight> (351)
215.21136

>  <Cat> (351)
S2316

>  <Name> (351)
Kinetin

>  <Synonyms> (351)
6-Furfuryladenine

>  <Target> (351)
Others

>  <Form> (351)
free base

>  <CAS> (351)
525-79-1

>  <URL> (351)
http://selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (352)
730

>  <Formula> (352)
C6H14O6

>  <MolWeight> (352)
182.17176

>  <Cat> (352)
S2317

>  <Name> (352)
L-(+)-Rhamnose Monohydrate

>  <Synonyms> (352)
N/A

>  <Target> (352)
Others

>  <Form> (352)
Monohydrate

>  <CAS> (352)
10030-85-0

>  <URL> (352)
http://selleckchem.com/products/l-positive-rotation-rhamnose-monohydrate.html

$$$$
Limonin.cdx
csChFnd80/04192409502D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (353)
731

>  <Formula> (353)
C26H30O8

>  <MolWeight> (353)
470.5116

>  <Cat> (353)
S2319

>  <Name> (353)
Limonin

>  <Synonyms> (353)
N/A

>  <Target> (353)
HIV Protease

>  <Form> (353)
free base

>  <CAS> (353)
1180-71-8

>  <URL> (353)
http://selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (354)
732

>  <Formula> (354)
C15H10O6

>  <MolWeight> (354)
286.2363

>  <Cat> (354)
S2320

>  <Name> (354)
Luteolin

>  <Synonyms> (354)
Luteoline, Luteolol, Digitoflavone

>  <Target> (354)
ADC Cytotoxin,PDE

>  <Form> (354)
free base

>  <CAS> (354)
491-70-3

>  <URL> (354)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (355)
733

>  <Formula> (355)
C18H18O2

>  <MolWeight> (355)
266.33432

>  <Cat> (355)
S2321

>  <Name> (355)
Magnolol

>  <Synonyms> (355)
NSC 293099

>  <Target> (355)
Fungal,NF-¦ÊB

>  <Form> (355)
free base

>  <CAS> (355)
528-43-8

>  <URL> (355)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (356)
735

>  <Formula> (356)
C15H12O8

>  <MolWeight> (356)
320.25098

>  <Cat> (356)
S2325

>  <Name> (356)
Morin Hydrate

>  <Synonyms> (356)
Aurantica

>  <Target> (356)
Others

>  <Form> (356)
Hydrate

>  <CAS> (356)
6202-27-3

>  <URL> (356)
https://www.selleckchem.com/products/Morin-hydrate.html

$$$$
Myricetin.cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (357)
736

>  <Formula> (357)
C15H10O8

>  <MolWeight> (357)
318.2351

>  <Cat> (357)
S2326

>  <Name> (357)
Myricetin

>  <Synonyms> (357)
Cannabiscetin

>  <Target> (357)
MEK

>  <Form> (357)
free base

>  <CAS> (357)
529-44-2

>  <URL> (357)
http://selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Naringin.cdx
csChFnd80/04192409502D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (358)
739

>  <Formula> (358)
C27H32O14

>  <MolWeight> (358)
580.53458

>  <Cat> (358)
S2329

>  <Name> (358)
Naringin

>  <Synonyms> (358)
Naringoside

>  <Target> (358)
P450 (e.g. CYP17)

>  <Form> (358)
free base

>  <CAS> (358)
10236-47-2

>  <URL> (358)
http://selleckchem.com/products/Naringin(Naringoside).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/04192409502D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
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 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (359)
740

>  <Formula> (359)
C28H36O15

>  <MolWeight> (359)
612.57644

>  <Cat> (359)
S2331

>  <Name> (359)
Neohesperidin Dihydrochalcone (Nhdc)

>  <Synonyms> (359)
NCI-c60764

>  <Target> (359)
Others

>  <Form> (359)
free base

>  <CAS> (359)
20702-77-6

>  <URL> (359)
http://selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (360)
741

>  <Formula> (360)
C21H22O8

>  <MolWeight> (360)
402.39458

>  <Cat> (360)
S2333

>  <Name> (360)
Nobiletin (NSC 76751)

>  <Synonyms> (360)
Hexamethoxyflavone

>  <Target> (360)
MMP

>  <Form> (360)
free base

>  <CAS> (360)
478-01-3

>  <URL> (360)
http://selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (361)
742

>  <Formula> (361)
C30H48O3

>  <MolWeight> (361)
456.70032

>  <Cat> (361)
S2334

>  <Name> (361)
Oleanolic Acid

>  <Synonyms> (361)
Caryophyllin

>  <Target> (361)
Antiviral

>  <Form> (361)
free base

>  <CAS> (361)
508-02-1

>  <URL> (361)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/04192409502D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (362)
743

>  <Formula> (362)
C20H28O6

>  <MolWeight> (362)
364.43272

>  <Cat> (362)
S2335

>  <Name> (362)
Oridonin (NSC-250682)

>  <Synonyms> (362)
Isodonol, Rubescenin

>  <Target> (362)
Akt,Bacterial

>  <Form> (362)
free base

>  <CAS> (362)
28957-04-2

>  <URL> (362)
http://selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (363)
744

>  <Formula> (363)
C5H4N2O4

>  <MolWeight> (363)
156.09626

>  <Cat> (363)
S2336

>  <Name> (363)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (363)
N/A

>  <Target> (363)
Others

>  <Form> (363)
free base

>  <CAS> (363)
65-86-1

>  <URL> (363)
http://selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Paeonol.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (364)
747

>  <Formula> (364)
C9H10O3

>  <MolWeight> (364)
166.1739

>  <Cat> (364)
S2339

>  <Name> (364)
Paeonol

>  <Synonyms> (364)
Peonol

>  <Target> (364)
MAO

>  <Form> (364)
free base

>  <CAS> (364)
552-41-0

>  <URL> (364)
http://selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (365)
748

>  <Formula> (365)
C15H20O3

>  <MolWeight> (365)
248.3175

>  <Cat> (365)
S2341

>  <Name> (365)
(-)-Parthenolide

>  <Synonyms> (365)
N/A

>  <Target> (365)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (365)
free base

>  <CAS> (365)
20554-84-1

>  <URL> (365)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (366)
749

>  <Formula> (366)
C15H14O5

>  <MolWeight> (366)
274.26866

>  <Cat> (366)
S2342

>  <Name> (366)
Phloretin (RJC 02792)

>  <Synonyms> (366)
NSC 407292, Dihydronaringenin

>  <Target> (366)
SGLT

>  <Form> (366)
free base

>  <CAS> (366)
60-82-2

>  <URL> (366)
http://selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (367)
750

>  <Formula> (367)
C21H24O10

>  <MolWeight> (367)
436.40926

>  <Cat> (367)
S2343

>  <Name> (367)
Phlorizin

>  <Synonyms> (367)
Phloridzin

>  <Target> (367)
ATPase,SGLT

>  <Form> (367)
free base

>  <CAS> (367)
60-81-1

>  <URL> (367)
http://selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Piperine.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (368)
751

>  <Formula> (368)
C17H19NO3

>  <MolWeight> (368)
285.33766

>  <Cat> (368)
S2344

>  <Name> (368)
Piperine

>  <Synonyms> (368)
1-Piperoylpiperidine

>  <Target> (368)
P450 (e.g. CYP17)

>  <Form> (368)
free base

>  <CAS> (368)
94-62-2

>  <URL> (368)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (369)
752

>  <Formula> (369)
C21H20O10

>  <MolWeight> (369)
432.3775

>  <Cat> (369)
S2346

>  <Name> (369)
Puerarin

>  <Synonyms> (369)
Kakonein

>  <Target> (369)
5-HT Receptor

>  <Form> (369)
free base

>  <CAS> (369)
3681-99-0

>  <URL> (369)
http://selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (370)
753

>  <Formula> (370)
C15H14O9

>  <MolWeight> (370)
338.26626

>  <Cat> (370)
S2347

>  <Name> (370)
Quercetin Dihydrate

>  <Synonyms> (370)
Sophoretin

>  <Target> (370)
PI3K,Sirtuin

>  <Form> (370)
Dihydrate

>  <CAS> (370)
6151-25-3

>  <URL> (370)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/04192409502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (371)
755

>  <Formula> (371)
C27H30O16

>  <MolWeight> (371)
610.5175

>  <Cat> (371)
S2350

>  <Name> (371)
Rutin

>  <Synonyms> (371)
Rutoside

>  <Target> (371)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (371)
free base

>  <CAS> (371)
153-18-4

>  <URL> (371)
http://selleckchem.com/products/Rutin(Rutoside).html

$$$$
Sclareol.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (372)
757

>  <Formula> (372)
C20H36O2

>  <MolWeight> (372)
308.49864

>  <Cat> (372)
S2354

>  <Name> (372)
Sclareol

>  <Synonyms> (372)
N/A

>  <Target> (372)
Others

>  <Form> (372)
free base

>  <CAS> (372)
515-03-7

>  <URL> (372)
http://selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (373)
758

>  <Formula> (373)
C15H12O8

>  <MolWeight> (373)
320.25098

>  <Cat> (373)
S2399

>  <Name> (373)
Dihydromyricetin

>  <Synonyms> (373)
Ampeloptin

>  <Target> (373)
GABA Receptor,ROS

>  <Form> (373)
free base

>  <CAS> (373)
27200-12-0

>  <URL> (373)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (374)
759

>  <Formula> (374)
C9H9NaO5

>  <MolWeight> (374)
220.15453

>  <Cat> (374)
S2401

>  <Name> (374)
Sodium Danshensu

>  <Synonyms> (374)
N/A

>  <Target> (374)
P450 (e.g. CYP17)

>  <Form> (374)
Sodium Salt

>  <CAS> (374)
67920-52-9

>  <URL> (374)
http://selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (375)
760

>  <Formula> (375)
C15H12O4

>  <MolWeight> (375)
256.25338

>  <Cat> (375)
S2404

>  <Name> (375)
Isoliquiritigenin

>  <Synonyms> (375)
N/A

>  <Target> (375)
Aldose Reductase

>  <Form> (375)
free base

>  <CAS> (375)
961-29-5

>  <URL> (375)
http://selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/04192409502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (376)
761

>  <Formula> (376)
C15H22N2O

>  <MolWeight> (376)
246.34798

>  <Cat> (376)
S2405

>  <Name> (376)
Sophocarpine

>  <Synonyms> (376)
N/A

>  <Target> (376)
Potassium Channel

>  <Form> (376)
free base

>  <CAS> (376)
6483-15-4

>  <URL> (376)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (377)
762

>  <Formula> (377)
C15H10O4

>  <MolWeight> (377)
254.2375

>  <Cat> (377)
S2406

>  <Name> (377)
Chrysophanic Acid

>  <Synonyms> (377)
Chrysophanol

>  <Target> (377)
EGFR,mTOR

>  <Form> (377)
free base

>  <CAS> (377)
481-74-3

>  <URL> (377)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Amfebutamone HCl.cdx
csChFnd80/04192409502D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (378)
765

>  <Formula> (378)
C13H19Cl2NO

>  <MolWeight> (378)
276.20206

>  <Cat> (378)
S2452

>  <Name> (378)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (378)
Wellbutrin

>  <Target> (378)
AChR,Dopamine Receptor

>  <Form> (378)
Hydrochloride

>  <CAS> (378)
31677-93-7

>  <URL> (378)
http://selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/04192409502D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (379)
766

>  <Formula> (379)
C10H16ClN3O5

>  <MolWeight> (379)
293.70414

>  <Cat> (379)
S2453

>  <Name> (379)
Benserazide HCl

>  <Synonyms> (379)
Ro-4-4602

>  <Target> (379)
Decarboxylase

>  <Form> (379)
Hydrochloride

>  <CAS> (379)
14919-77-8

>  <URL> (379)
http://selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (380)
767

>  <Formula> (380)
C18H29ClN2O

>  <MolWeight> (380)
324.88866

>  <Cat> (380)
S2454

>  <Name> (380)
Bupivacaine HCl

>  <Synonyms> (380)
N/A

>  <Target> (380)
Sodium Channel

>  <Form> (380)
Hydrochloride

>  <CAS> (380)
18010-40-7

>  <URL> (380)
http://selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Astragaloside A.cdx
csChFnd80/04192409502D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (381)
768

>  <Formula> (381)
C41H68O14

>  <MolWeight> (381)
784.97022

>  <Cat> (381)
S2415

>  <Name> (381)
Astragaloside A

>  <Synonyms> (381)
N/A

>  <Target> (381)
Calcium Channel

>  <Form> (381)
free base

>  <CAS> (381)
83207-58-3

>  <URL> (381)
http://selleckchem.com/products/astragaloside-a.html

$$$$
Clonidine HCl.cdx
csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (382)
771

>  <Formula> (382)
C9H10Cl3N3

>  <MolWeight> (382)
266.5548

>  <Cat> (382)
S2458

>  <Name> (382)
Clonidine HCl

>  <Synonyms> (382)
Kapvay

>  <Target> (382)
Adrenergic Receptor,Autophagy

>  <Form> (382)
Hydrochloride

>  <CAS> (382)
4205-91-8

>  <URL> (382)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Estriol.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (383)
775

>  <Formula> (383)
C18H24O3

>  <MolWeight> (383)
288.38136

>  <Cat> (383)
S2466

>  <Name> (383)
Estriol

>  <Synonyms> (383)
NSC-12169

>  <Target> (383)
Estrogen/progestogen Receptor

>  <Form> (383)
free base

>  <CAS> (383)
50-27-1

>  <URL> (383)
http://selleckchem.com/products/Estriol(Oestriol).html

$$$$
Fenbendazole.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (384)
777

>  <Formula> (384)
C15H13N3O2S

>  <MolWeight> (384)
299.34762

>  <Cat> (384)
S2468

>  <Name> (384)
Fenbendazole

>  <Synonyms> (384)
Fenbendazol,Phenbendasol

>  <Target> (384)
Parasite

>  <Form> (384)
free base

>  <CAS> (384)
43210-67-9

>  <URL> (384)
http://selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Imatinib.cdx
csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (385)
780

>  <Formula> (385)
C29H31N7O

>  <MolWeight> (385)
493.60274

>  <Cat> (385)
S2475

>  <Name> (385)
Imatinib (STI571)

>  <Synonyms> (385)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (385)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (385)
free base

>  <CAS> (385)
152459-95-5

>  <URL> (385)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
Manidipine.cdx
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>  <Mol_ID> (386)
783

>  <Formula> (386)
C35H38N4O6

>  <MolWeight> (386)
610.69942

>  <Cat> (386)
S2481

>  <Name> (386)
Manidipine

>  <Synonyms> (386)
CV-4093,(¡À)-Manidipine

>  <Target> (386)
Calcium Channel

>  <Form> (386)
free base

>  <CAS> (386)
89226-50-6

>  <URL> (386)
http://selleckchem.com/products/Manidipine(Manyper).html

$$$$
LY 411575.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (387)
784

>  <Formula> (387)
C26H23F2N3O4

>  <MolWeight> (387)
479.4753264

>  <Cat> (387)
S2714

>  <Name> (387)
LY411575

>  <Synonyms> (387)
N/A

>  <Target> (387)
Apoptosis related,Notch,Secretase

>  <Form> (387)
free base

>  <CAS> (387)
209984-57-6

>  <URL> (387)
http://selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/04192409502D

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787

>  <Formula> (388)
C26H35N7O2S

>  <MolWeight> (388)
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>  <Cat> (388)
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>  <Name> (388)
TG101209

>  <Synonyms> (388)
N/A

>  <Target> (388)
c-RET,FLT3,JAK

>  <Form> (388)
free base

>  <CAS> (388)
936091-14-4

>  <URL> (388)
http://selleckchem.com/products/tg101209.html

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M  END
>  <Mol_ID> (389)
788

>  <Formula> (389)
C25H24F2N2O3

>  <MolWeight> (389)
438.4664664

>  <Cat> (389)
S2694

>  <Name> (389)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (389)
Fxr 450

>  <Target> (389)
FXR

>  <Form> (389)
free base

>  <CAS> (389)
629664-81-9

>  <URL> (389)
http://selleckchem.com/products/way-362450.html

$$$$
Manidipine HCl.cdx
csChFnd80/04192409502D

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    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (390)
790

>  <Formula> (390)
C35H40Cl2N4O6

>  <MolWeight> (390)
683.6213

>  <Cat> (390)
S2482

>  <Name> (390)
Manidipine 2HCl

>  <Synonyms> (390)
CV-4093

>  <Target> (390)
Calcium Channel

>  <Form> (390)
Dihydrochloride

>  <CAS> (390)
89226-75-5

>  <URL> (390)
http://selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
Mycophenolic acid.cdx
csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (391)
794

>  <Formula> (391)
C17H20O6

>  <MolWeight> (391)
320.3371

>  <Cat> (391)
S2487

>  <Name> (391)
Mycophenolic acid

>  <Synonyms> (391)
Mycophenolate, RS-61443

>  <Target> (391)
Antineoplastic and Immunosuppressive Antibiotics,Dehydrogenase,Selection Antibiotics for Transfected Cell

>  <Form> (391)
free base

>  <CAS> (391)
24280-93-1

>  <URL> (391)
http://selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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M  END
>  <Mol_ID> (392)
795

>  <Formula> (392)
C19H27NO3

>  <MolWeight> (392)
317.42258

>  <Cat> (392)
S2489

>  <Name> (392)
Nateglinide

>  <Synonyms> (392)
Starlix,A-4166,SDZ DJN 608

>  <Target> (392)
Potassium Channel

>  <Form> (392)
free base

>  <CAS> (392)
105816-04-4

>  <URL> (392)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Nitrendipine.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (393)
796

>  <Formula> (393)
C18H20N2O6

>  <MolWeight> (393)
360.3612

>  <Cat> (393)
S2491

>  <Name> (393)
Nitrendipine

>  <Synonyms> (393)
Bayotensin

>  <Target> (393)
Autophagy,Calcium Channel

>  <Form> (393)
free base

>  <CAS> (393)
39562-70-4

>  <URL> (393)
http://selleckchem.com/products/Nitrendipine.html

$$$$
Ozagrel.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (394)
800

>  <Formula> (394)
C13H12N2O2

>  <MolWeight> (394)
228.24658

>  <Cat> (394)
S2496

>  <Name> (394)
Ozagrel

>  <Synonyms> (394)
OKY-046

>  <Target> (394)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (394)
free base

>  <CAS> (394)
82571-53-7

>  <URL> (394)
http://selleckchem.com/products/Ozagrel.html

$$$$
GSK2126458.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (395)
802

>  <Formula> (395)
C25H17F2N5O3S

>  <MolWeight> (395)
505.4959864

>  <Cat> (395)
S2658

>  <Name> (395)
Omipalisib (GSK2126458)

>  <Synonyms> (395)
GSK458

>  <Target> (395)
Autophagy,mTOR,PI3K

>  <Form> (395)
free base

>  <CAS> (395)
1086062-66-9

>  <URL> (395)
http://selleckchem.com/products/gsk2126458.html

$$$$
Racecadotril.cdx
csChFnd80/04192409502D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (396)
804

>  <Formula> (396)
C21H23NO4S

>  <MolWeight> (396)
385.47662

>  <Cat> (396)
S2503

>  <Name> (396)
Racecadotril

>  <Synonyms> (396)
Acetorphan

>  <Target> (396)
Opioid Receptor

>  <Form> (396)
free base

>  <CAS> (396)
81110-73-8

>  <URL> (396)
http://selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (397)
805

>  <Formula> (397)
C8H12N4O5

>  <MolWeight> (397)
244.20468

>  <Cat> (397)
S2504

>  <Name> (397)
Ribavirin (ICN-1229)

>  <Synonyms> (397)
NSC-163039, RTCA, Tribavirin

>  <Target> (397)
Antiviral

>  <Form> (397)
free base

>  <CAS> (397)
36791-04-5

>  <URL> (397)
http://selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/04192409502D

 33 34  0  0  0  0  0  0  0  0999 V2000
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    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (398)
806

>  <Formula> (398)
C22H23N3O7S

>  <MolWeight> (398)
473.49892

>  <Cat> (398)
S2505

>  <Name> (398)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (398)
BRL-49653C

>  <Target> (398)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (398)
Maleate

>  <CAS> (398)
155141-29-0

>  <URL> (398)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Sulfadoxine.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (399)
810

>  <Formula> (399)
C12H14N4O4S

>  <MolWeight> (399)
310.32896

>  <Cat> (399)
S2511

>  <Name> (399)
Sulfadoxine

>  <Synonyms> (399)
Sulphadoxine

>  <Target> (399)
Anti-infection

>  <Form> (399)
free base

>  <CAS> (399)
2447-57-6

>  <URL> (399)
http://selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/04192409502D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (400)
812

>  <Formula> (400)
C23H39ClN6O7S

>  <MolWeight> (400)
579.10976

>  <Cat> (400)
S2515

>  <Name> (400)
Vardenafil HCl Trihydrate

>  <Synonyms> (400)
BAY38-9456

>  <Target> (400)
PDE

>  <Form> (400)
Hydrochloride trihydrate

>  <CAS> (400)
330808-88-3

>  <URL> (400)
http://selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (401)
819

>  <Formula> (401)
C8H12ClNO2

>  <MolWeight> (401)
189.63938

>  <Cat> (401)
S2529

>  <Name> (401)
Dopamine HCl

>  <Synonyms> (401)
ASL279, NSC 173182

>  <Target> (401)
Dopamine Receptor

>  <Form> (401)
Hydrochloride

>  <CAS> (401)
62-31-7

>  <URL> (401)
http://selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Asaraldehyde.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (402)
820

>  <Formula> (402)
C10H12O4

>  <MolWeight> (402)
196.19988

>  <Cat> (402)
S2531

>  <Name> (402)
Asaraldehyde

>  <Synonyms> (402)
Asaronaldehyde

>  <Target> (402)
COX

>  <Form> (402)
free base

>  <CAS> (402)
4460-86-0

>  <URL> (402)
http://selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/04192409502D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (403)
821

>  <Formula> (403)
C22H38O7

>  <MolWeight> (403)
414.53292

>  <Cat> (403)
S2532

>  <Name> (403)
L-Ascorbyl 6-palmitate

>  <Synonyms> (403)
N/A

>  <Form> (403)
free base

>  <CAS> (403)
137-66-6

>  <URL> (403)
http://selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
untitled.cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (404)
827

>  <Formula> (404)
C19H18ClN3O5S

>  <MolWeight> (404)
435.88132

>  <Cat> (404)
S3002

>  <Name> (404)
Rivaroxaban (BAY 59-7939)

>  <Synonyms> (404)
BAY 59-7939

>  <Target> (404)
Factor Xa

>  <Form> (404)
free base

>  <CAS> (404)
366789-02-8

>  <URL> (404)
http://selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/04192409502D

 23 22  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (405)
828

>  <Formula> (405)
C19H34ClNO2

>  <MolWeight> (405)
343.93176

>  <Cat> (405)
S5002

>  <Name> (405)
Fingolimod (FTY720) HCl

>  <Synonyms> (405)
Fingolimod Hydrochloride,FTY720

>  <Target> (405)
S1P Receptor

>  <Form> (405)
Hydrochloride

>  <CAS> (405)
162359-56-0

>  <URL> (405)
http://selleckchem.com/products/FTY720.html

$$$$
CAL-1011.cdx
csChFnd80/04192409502D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 10 12  2  0  0  0  0
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M  END
>  <Mol_ID> (406)
832

>  <Formula> (406)
C22H18FN7O

>  <MolWeight> (406)
415.4230232

>  <Cat> (406)
S2226

>  <Name> (406)
Idelalisib

>  <Synonyms> (406)
CAL-101, GS-1101

>  <Target> (406)
Autophagy,PI3K

>  <Form> (406)
free base

>  <CAS> (406)
870281-82-6

>  <URL> (406)
http://selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (407)
834

>  <Formula> (407)
C28H23N7O2

>  <MolWeight> (407)
489.52792

>  <Cat> (407)
S2227

>  <Name> (407)
PIK-294

>  <Synonyms> (407)
N/A

>  <Target> (407)
PI3K

>  <Form> (407)
free base

>  <CAS> (407)
900185-02-6

>  <URL> (407)
http://selleckchem.com/products/PIK-294.html

$$$$
Neohesperidin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (408)
837

>  <Formula> (408)
C28H34O15

>  <MolWeight> (408)
610.56056

>  <Cat> (408)
S2332

>  <Name> (408)
Neohesperidin

>  <Synonyms> (408)
NSC 31048

>  <Target> (408)
ROS

>  <Form> (408)
free base

>  <CAS> (408)
13241-33-3

>  <URL> (408)
http://selleckchem.com/products/Neohesperidin.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (409)
840

>  <Formula> (409)
C10H16ClN5

>  <MolWeight> (409)
241.72054

>  <Cat> (409)
S2542

>  <Name> (409)
Phenformin (NSC-756501) HCl

>  <Synonyms> (409)
Phenethylbiguanide HCl

>  <Target> (409)
AMPK

>  <Form> (409)
Hydrochloride

>  <CAS> (409)
834-28-6

>  <URL> (409)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
MG132.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (410)
844

>  <Formula> (410)
C26H41N3O5

>  <MolWeight> (410)
475.62084

>  <Cat> (410)
S2619

>  <Name> (410)
MG132

>  <Synonyms> (410)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (410)
Proteasome

>  <Form> (410)
free base

>  <CAS> (410)
1211877-36-9

>  <URL> (410)
http://selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/04192409502D

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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (411)
845

>  <Formula> (411)
C21H22N6O3

>  <MolWeight> (411)
406.43778

>  <Cat> (411)
S2624

>  <Name> (411)
OSI-027

>  <Synonyms> (411)
ASP4786, CERC 006, AEVI-006

>  <Target> (411)
Autophagy,mTOR

>  <Form> (411)
free base

>  <CAS> (411)
936890-98-1

>  <URL> (411)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/04192409502D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.1581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    2.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    6.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    6.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (412)
846

>  <Formula> (412)
C17H17N7

>  <MolWeight> (412)
319.36378

>  <Cat> (412)
S2622

>  <Name> (412)
PP121

>  <Synonyms> (412)
N/A

>  <Target> (412)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (412)
free base

>  <CAS> (412)
1092788-83-4

>  <URL> (412)
http://selleckchem.com/products/PP121.html

$$$$
Niacin(acid).cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (413)
851

>  <Formula> (413)
C6H5NO2

>  <MolWeight> (413)
123.1094

>  <Cat> (413)
S1744

>  <Name> (413)
Nicotinic Acid

>  <Synonyms> (413)
N/A

>  <Target> (413)
Vitamin

>  <Form> (413)
free base

>  <CAS> (413)
59-67-6

>  <URL> (413)
http://selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Cortisone acetate.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (414)
852

>  <Formula> (414)
C23H30O6

>  <MolWeight> (414)
402.4807

>  <Cat> (414)
S2559

>  <Name> (414)
Cortisone acetate

>  <Synonyms> (414)
Cortone,NSC 49420

>  <Target> (414)
Glucocorticoid Receptor

>  <Form> (414)
free base

>  <CAS> (414)
50-04-4

>  <URL> (414)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (415)
853

>  <Formula> (415)
C11H18ClNO3

>  <MolWeight> (415)
247.71852

>  <Cat> (415)
S2566

>  <Name> (415)
Isoprenaline (NCI-C55630) HCl

>  <Synonyms> (415)
NCI-c55630,Isoproterenol hydrochloride

>  <Target> (415)
Adrenergic Receptor

>  <Form> (415)
Hydrochloride

>  <CAS> (415)
51-30-9

>  <URL> (415)
http://selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (416)
854

>  <Formula> (416)
C18H19N3O3S

>  <MolWeight> (416)
357.42676

>  <Cat> (416)
S2556

>  <Name> (416)
Rosiglitazone (BRL 49653)

>  <Synonyms> (416)
BRL 49653

>  <Target> (416)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (416)
Free Base

>  <CAS> (416)
122320-73-4

>  <URL> (416)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (417)
855

>  <Formula> (417)
C18H21F3N6O2

>  <MolWeight> (417)
410.3935496

>  <Cat> (417)
S2247

>  <Name> (417)
Buparlisib (BKM120)

>  <Synonyms> (417)
NVP-BKM120

>  <Target> (417)
Apoptosis related,PI3K

>  <Form> (417)
free base

>  <CAS> (417)
944396-07-0

>  <URL> (417)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (418)
856

>  <Formula> (418)
C19H12ClN3O2

>  <MolWeight> (418)
349.77048

>  <Cat> (418)
S2248

>  <Name> (418)
Silmitasertib (CX-4945)

>  <Synonyms> (418)
N/A

>  <Target> (418)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (418)
free base

>  <CAS> (418)
1009820-21-6

>  <URL> (418)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/04192409502D

 42 44  0  0  0  0  0  0  0  0999 V2000
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    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2478    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 40  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
>  <Mol_ID> (419)
857

>  <Formula> (419)
C33H32Cl2F3NO3

>  <MolWeight> (419)
618.5132896

>  <Cat> (419)
S2630

>  <Name> (419)
GW3965 HCl

>  <Synonyms> (419)
N/A

>  <Target> (419)
Liver X Receptor

>  <Form> (419)
hydrochloride

>  <CAS> (419)
405911-17-3

>  <URL> (419)
http://selleckchem.com/products/gw3965.html

$$$$
URB597.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (420)
861

>  <Formula> (420)
C20H22N2O3

>  <MolWeight> (420)
338.40028

>  <Cat> (420)
S2631

>  <Name> (420)
URB597

>  <Synonyms> (420)
KDS-4103

>  <Target> (420)
FAAH

>  <Form> (420)
free base

>  <CAS> (420)
546141-08-6

>  <URL> (420)
http://selleckchem.com/products/urb597.html

$$$$
CCT128930.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <Target> (421)
Akt,Apoptosis related,Autophagy

>  <Form> (421)
free base

>  <CAS> (421)
885499-61-6

>  <URL> (421)
http://selleckchem.com/products/cct128930.html

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>  <Name> (422)
Fostamatinib (R788)

>  <Synonyms> (422)
N/A

>  <Target> (422)
Syk

>  <Form> (422)
free base

>  <CAS> (422)
901119-35-5

>  <URL> (422)
http://selleckchem.com/products/R7935788-Fostamatinib.html

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A66.cdx
csChFnd80/04192409502D

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N/A

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PI3K

>  <Form> (423)
free base

>  <CAS> (423)
1166227-08-2

>  <URL> (423)
http://selleckchem.com/products/a66.html

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csChFnd80/04192409502D

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Antioxidant

>  <Form> (424)
free base

>  <CAS> (424)
89-25-8

>  <URL> (424)
http://selleckchem.com/products/Edaravone.html

$$$$
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Akt,CDK,PKA

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free base

>  <CAS> (425)
552325-73-2

>  <URL> (425)
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csChFnd80/04192409502D

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M  END
>  <Mol_ID> (430)
874

>  <Formula> (430)
C20H19F2N3O5

>  <MolWeight> (430)
419.3787664

>  <Cat> (430)
S2667

>  <Name> (430)
Dolutegravir (GSK1349572)

>  <Synonyms> (430)
GSK1349572,S/GSK1349572,Tivicay

>  <Target> (430)
Integrase

>  <Form> (430)
free base

>  <CAS> (430)
1051375-16-6

>  <URL> (430)
http://selleckchem.com/products/s-gsk1349572.html

$$$$
MK0752.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (431)
875

>  <Formula> (431)
C21H21ClF2O4S

>  <MolWeight> (431)
442.9038464

>  <Cat> (431)
S2660

>  <Name> (431)
MK-0752

>  <Synonyms> (431)
N/A

>  <Target> (431)
Beta Amyloid,Secretase

>  <Form> (431)
free base

>  <CAS> (431)
471905-41-6

>  <URL> (431)
http://selleckchem.com/products/mk-0752.html

$$$$
PF2545920.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (432)
876

>  <Formula> (432)
C25H20N4O

>  <MolWeight> (432)
392.4525

>  <Cat> (432)
S2687

>  <Name> (432)
Mardepodect (PF-2545920)

>  <Synonyms> (432)
N/A

>  <Target> (432)
PDE

>  <Form> (432)
free base

>  <CAS> (432)
1292799-56-4

>  <URL> (432)
http://selleckchem.com/products/pf-2545920.html

$$$$
TAK-700.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (433)
878

>  <Formula> (433)
C18H17N3O2

>  <MolWeight> (433)
307.34648

>  <Cat> (433)
S1195

>  <Name> (433)
Orteronel

>  <Synonyms> (433)
TAK-700

>  <Target> (433)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (433)
free base

>  <CAS> (433)
426219-18-3

>  <URL> (433)
http://selleckchem.com/products/TAK-700.html

$$$$
R547.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (434)
880

>  <Formula> (434)
C18H21F2N5O4S

>  <MolWeight> (434)
441.4522464

>  <Cat> (434)
S2688

>  <Name> (434)
R547

>  <Synonyms> (434)
Ro 4584820

>  <Target> (434)
CDK

>  <Form> (434)
free base

>  <CAS> (434)
741713-40-6

>  <URL> (434)
http://selleckchem.com/products/r547.html

$$$$
SNX2112.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (435)
881

>  <Formula> (435)
C23H27F3N4O3

>  <MolWeight> (435)
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>  <Cat> (435)
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>  <Name> (435)
SNX-2112 (PF-04928473)

>  <Synonyms> (435)
N/A

>  <Target> (435)
HSP (HSP90)

>  <Form> (435)
free base

>  <CAS> (435)
908112-43-6

>  <URL> (435)
http://selleckchem.com/products/snx-2112.html

$$$$
WAY-600.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (436)
882

>  <Formula> (436)
C28H30N8O

>  <MolWeight> (436)
494.5908

>  <Cat> (436)
S2689

>  <Name> (436)
WAY-600

>  <Synonyms> (436)
N/A

>  <Target> (436)
mTOR

>  <Form> (436)
free base

>  <CAS> (436)
1062159-35-6

>  <URL> (436)
http://selleckchem.com/products/way-600.html

$$$$
WYE125132.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (437)
883

>  <Formula> (437)
C27H33N7O4

>  <MolWeight> (437)
519.59542

>  <Cat> (437)
S2661

>  <Name> (437)
WYE-125132 (WYE-132)

>  <Synonyms> (437)
N/A

>  <Target> (437)
mTOR

>  <Form> (437)
free base

>  <CAS> (437)
1144068-46-1

>  <URL> (437)
http://selleckchem.com/products/wye-125132.html

$$$$
TWS119.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (438)
889

>  <Formula> (438)
C18H14N4O2

>  <MolWeight> (438)
318.32936

>  <Cat> (438)
S1590

>  <Name> (438)
TWS119

>  <Synonyms> (438)
N/A

>  <Target> (438)
Autophagy,GSK-3

>  <Form> (438)
free base

>  <CAS> (438)
601514-19-6

>  <URL> (438)
http://selleckchem.com/products/TWS119.html

$$$$
937174-76-0.cdx
csChFnd80/04192409502D

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    6.9163    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    4.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9413    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18 17  1  1  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (439)
891

>  <Formula> (439)
C21H27N7O3

>  <MolWeight> (439)
425.48418

>  <Cat> (439)
S1113

>  <Name> (439)
GSK690693

>  <Synonyms> (439)
N/A

>  <Target> (439)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (439)
free base

>  <CAS> (439)
937174-76-0

>  <URL> (439)
http://selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2295   10.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6295   10.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5319   12.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
  7 25  1  6  0  0  0
 11 26  1  6  0  0  0
 17 27  1  6  0  0  0
 16 28  1  6  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (440)
892

>  <Formula> (440)
C26H32F2O7

>  <MolWeight> (440)
494.5248864

>  <Cat> (440)
S2608

>  <Name> (440)
Fluocinonide

>  <Synonyms> (440)
Vanos,nsc 101791

>  <Target> (440)
Glucocorticoid Receptor

>  <Form> (440)
free base

>  <CAS> (440)
356-12-7

>  <URL> (440)
http://selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Ginkgolide A.cdx
csChFnd80/04192409502D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (441)
893

>  <Formula> (441)
C20H24O9

>  <MolWeight> (441)
408.39916

>  <Cat> (441)
S2026

>  <Name> (441)
Ginkgolide A

>  <Synonyms> (441)
BN52020

>  <Target> (441)
GABA Receptor

>  <Form> (441)
free base

>  <CAS> (441)
15291-75-5

>  <URL> (441)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/04192409502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
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 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (442)
894

>  <Formula> (442)
C21H20O6

>  <MolWeight> (442)
368.3799

>  <Cat> (442)
S1848

>  <Name> (442)
Curcumin

>  <Synonyms> (442)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (442)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (442)
free base

>  <CAS> (442)
458-37-7

>  <URL> (442)
http://selleckchem.com/products/Curcumin.html

$$$$
Prednisolone acetate.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
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  5 22  1  1  0  0  0
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 14 24  1  1  0  0  0
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 10 26  1  6  0  0  0
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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (443)
897

>  <Formula> (443)
C23H30O6

>  <MolWeight> (443)
402.4807

>  <Cat> (443)
S2570

>  <Name> (443)
Prednisolone Acetate

>  <Synonyms> (443)
Omnipred,Prednisolone-21-acetate

>  <Target> (443)
Glucocorticoid Receptor

>  <Form> (443)
free base

>  <CAS> (443)
52-21-1

>  <URL> (443)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (444)
898

>  <Formula> (444)
C6H8O4

>  <MolWeight> (444)
144.12532

>  <Cat> (444)
S2586

>  <Name> (444)
Dimethyl Fumarate

>  <Synonyms> (444)
DMF,Tecfidera,BG-12

>  <Target> (444)
Nrf2

>  <Form> (444)
free base

>  <CAS> (444)
624-49-7

>  <URL> (444)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9425    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2086    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4211    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3038    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 18  7  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (445)
899

>  <Formula> (445)
C28H36O6

>  <MolWeight> (445)
468.58184

>  <Cat> (445)
S2664

>  <Name> (445)
Clinofibrate

>  <Synonyms> (445)
N/A

>  <Target> (445)
HMG-CoA Reductase

>  <Form> (445)
free base

>  <CAS> (445)
30299-08-2

>  <URL> (445)
http://selleckchem.com/products/clinofibrate.html

$$$$
PF3845.cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5777    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 14 18  1  0  0  0  0
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (446)
902

>  <Formula> (446)
C24H23F3N4O2

>  <MolWeight> (446)
456.4602296

>  <Cat> (446)
S2666

>  <Name> (446)
PF-3845

>  <Synonyms> (446)
N/A

>  <Target> (446)
FAAH

>  <Form> (446)
free base

>  <CAS> (446)
1196109-52-0

>  <URL> (446)
http://selleckchem.com/products/pf-3845.html

$$$$
SNX5422.cdx
csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.0041    4.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (447)
903

>  <Formula> (447)
C25H30F3N5O4

>  <MolWeight> (447)
521.5320096

>  <Cat> (447)
S2656

>  <Name> (447)
PF-04929113 (SNX-5422)

>  <Synonyms> (447)
N/A

>  <Target> (447)
HSP (HSP90)

>  <Form> (447)
free base

>  <CAS> (447)
908115-27-5

>  <URL> (447)
http://selleckchem.com/products/pf-04929113.html

$$$$
Ciprofibrate.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (448)
905

>  <Formula> (448)
C13H14Cl2O3

>  <MolWeight> (448)
289.15446

>  <Cat> (448)
S2665

>  <Name> (448)
Ciprofibrate

>  <Synonyms> (448)
Win-35833

>  <Target> (448)
PPAR

>  <Form> (448)
free base

>  <CAS> (448)
52214-84-3

>  <URL> (448)
http://selleckchem.com/products/ciprofibrate.html

$$$$
Geldanamycin.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (449)
908

>  <Formula> (449)
C29H40N2O9

>  <MolWeight> (449)
560.6359

>  <Cat> (449)
S2713

>  <Name> (449)
Geldanamycin (NSC 122750)

>  <Synonyms> (449)
NSC 122750

>  <Target> (449)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (449)
free base

>  <CAS> (449)
30562-34-6

>  <URL> (449)
http://selleckchem.com/products/geldanamycin.html

$$$$
CP91149.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (450)
912

>  <Formula> (450)
C21H22ClN3O3

>  <MolWeight> (450)
399.87068

>  <Cat> (450)
S2717

>  <Name> (450)
CP-91149

>  <Synonyms> (450)
N/A

>  <Target> (450)
Phosphorylase

>  <Form> (450)
free base

>  <CAS> (450)
186392-40-5

>  <URL> (450)
http://selleckchem.com/products/cp-91149.html

$$$$
YO 01027.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (451)
914

>  <Formula> (451)
C26H23F2N3O3

>  <MolWeight> (451)
463.4759264

>  <Cat> (451)
S2711

>  <Name> (451)
Dibenzazepine (YO-01027)

>  <Synonyms> (451)
DBZ

>  <Target> (451)
Notch,Secretase

>  <Form> (451)
free base

>  <CAS> (451)
209984-56-5

>  <URL> (451)
http://selleckchem.com/products/yo-01027.html

$$$$
ZM336372.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (452)
915

>  <Formula> (452)
C23H23N3O3

>  <MolWeight> (452)
389.44702

>  <Cat> (452)
S2720

>  <Name> (452)
ZM 336372

>  <Synonyms> (452)
Zinc00581684

>  <Target> (452)
Raf

>  <Form> (452)
free base

>  <CAS> (452)
208260-29-1

>  <URL> (452)
http://selleckchem.com/products/zm-336372.html

$$$$
CH2132799.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (453)
920

>  <Formula> (453)
C15H19N7O3S

>  <MolWeight> (453)
377.42146

>  <Cat> (453)
S2699

>  <Name> (453)
CH5132799

>  <Synonyms> (453)
MEN1611, PA799

>  <Target> (453)
PI3K

>  <Form> (453)
free base

>  <CAS> (453)
1007207-67-1

>  <URL> (453)
http://selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (454)
921

>  <Formula> (454)
C23H30N8O3S

>  <MolWeight> (454)
498.6011

>  <Cat> (454)
S2696

>  <Name> (454)
Apitolisib (GDC-0980)

>  <Synonyms> (454)
RG7422, GNE 390

>  <Target> (454)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (454)
free base

>  <CAS> (454)
1032754-93-0

>  <URL> (454)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (455)
922

>  <Formula> (455)
C14H16ClF2N3S

>  <MolWeight> (455)
331.8117464

>  <Cat> (455)
S2695

>  <Name> (455)
Nepicastat (SYN-117) HCl

>  <Synonyms> (455)
N/A

>  <Target> (455)
Hydroxylase

>  <Form> (455)
Hydrochloride

>  <CAS> (455)
170151-24-3

>  <URL> (455)
http://selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (456)
924

>  <Formula> (456)
C24H26N2O4

>  <MolWeight> (456)
406.47424

>  <Cat> (456)
S1831

>  <Name> (456)
Carvedilol

>  <Synonyms> (456)
BM-14190, SKF 105517

>  <Target> (456)
Adrenergic Receptor

>  <Form> (456)
free base

>  <CAS> (456)
72956-09-3

>  <URL> (456)
http://selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (457)
925

>  <Formula> (457)
C9H14ClNO2

>  <MolWeight> (457)
203.66596

>  <Cat> (457)
S2569

>  <Name> (457)
Phenylephrine (NCI-C55641) HCl

>  <Synonyms> (457)
NCI-c55641,Phenylephrine hydrochloride,(R)-(-)-Phenylephrine hydrochloride, L-Phenylephrine hydrochloride

>  <Target> (457)
Adrenergic Receptor

>  <Form> (457)
Hydrochloride

>  <CAS> (457)
61-76-7

>  <URL> (457)
http://selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6995    4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946    4.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (458)
926

>  <Formula> (458)
C24H34O4

>  <MolWeight> (458)
386.52436

>  <Cat> (458)
S2567

>  <Name> (458)
Medroxyprogesterone acetate (NSC-26386)

>  <Synonyms> (458)
MPA, NSC-26386, Medroxyprogesterone 17-acetate, Farlutin

>  <Target> (458)
Estrogen/progestogen Receptor

>  <Form> (458)
Free Base

>  <CAS> (458)
71-58-9

>  <URL> (458)
http://selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$
ADONITOL.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (459)
927

>  <Formula> (459)
C5H12O5

>  <MolWeight> (459)
152.14578

>  <Cat> (459)
S2612

>  <Name> (459)
Ribitol

>  <Synonyms> (459)
Adonitol

>  <Target> (459)
Anti-infection

>  <Form> (459)
free base

>  <CAS> (459)
488-81-3

>  <URL> (459)
http://selleckchem.com/products/ribitol-adonitol.html

$$$$
SB415286.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.2396    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    6.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    3.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    5.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    5.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2871    0.5657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    3.3796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    4.7383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 19  2  0  0  0  0
  4 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (460)
932

>  <Formula> (460)
C16H10ClN3O5

>  <MolWeight> (460)
359.7207

>  <Cat> (460)
S2729

>  <Name> (460)
SB415286

>  <Synonyms> (460)
N/A

>  <Target> (460)
Apoptosis related,GSK-3

>  <Form> (460)
free base

>  <CAS> (460)
264218-23-7

>  <URL> (460)
http://selleckchem.com/products/sb-415286.html

$$$$
INK 128.cdx
csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (461)
933

>  <Formula> (461)
C15H15N7O

>  <MolWeight> (461)
309.3259

>  <Cat> (461)
S2811

>  <Name> (461)
Sapanisertib (MLN0128)

>  <Synonyms> (461)
INK 128,TAK-228

>  <Target> (461)
mTOR

>  <Form> (461)
free base

>  <CAS> (461)
1224844-38-5

>  <URL> (461)
http://selleckchem.com/products/ink128.html

$$$$
Linagliptin.cdx
csChFnd80/04192409502D

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    1.2124    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1836    5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (462)
934

>  <Formula> (462)
C25H28N8O2

>  <MolWeight> (462)
472.54222

>  <Cat> (462)
S3031

>  <Name> (462)
Linagliptin (BI-1356)

>  <Synonyms> (462)
GSK2118436

>  <Target> (462)
Autophagy,Ferroptosis

>  <Form> (462)
free base

>  <CAS> (462)
668270-12-0

>  <URL> (462)
http://selleckchem.com/products/linagliptin-bi-1356.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/04192409502D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.1855    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0529    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   10.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    9.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   10.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3937    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4517    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (463)
940

>  <Formula> (463)
C29H30N6O6

>  <MolWeight> (463)
558.5851

>  <Cat> (463)
S1604

>  <Name> (463)
Olmesartan Medoxomil

>  <Synonyms> (463)
CS-866,RNH-6270

>  <Target> (463)
Angiotensin Receptor

>  <Form> (463)
free base

>  <CAS> (463)
144689-63-4

>  <URL> (463)
http://selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
PF-04691502.cdx
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    1.2082    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (464)
945

>  <Formula> (464)
C22H27N5O4

>  <MolWeight> (464)
425.48088

>  <Cat> (464)
S2743

>  <Name> (464)
PF-04691502

>  <Synonyms> (464)
PF4691502

>  <Target> (464)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (464)
free base

>  <CAS> (464)
1013101-36-4

>  <URL> (464)
http://selleckchem.com/products/pf-04691502.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/04192409502D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (465)
947

>  <Formula> (465)
C28H32ClN3O6

>  <MolWeight> (465)
542.02318

>  <Cat> (465)
S2017

>  <Name> (465)
Benidipine HCl

>  <Synonyms> (465)
KW-3049,(¡À)- Benidipine

>  <Target> (465)
Calcium Channel

>  <Form> (465)
Hydrochloride

>  <CAS> (465)
91599-74-5

>  <URL> (465)
http://selleckchem.com/products/benidipine-hydrochloride.html

$$$$
Fluticasone propionate.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (466)
950

>  <Formula> (466)
C25H31F3O5S

>  <MolWeight> (466)
500.5708496

>  <Cat> (466)
S1992

>  <Name> (466)
Fluticasone propionate

>  <Synonyms> (466)
CCI-187881

>  <Target> (466)
Glucocorticoid Receptor

>  <Form> (466)
free base

>  <CAS> (466)
80474-14-2

>  <URL> (466)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (467)
952

>  <Formula> (467)
C23H23NO5S

>  <MolWeight> (467)
425.49742

>  <Cat> (467)
S2024

>  <Name> (467)
Ketotifen Fumarate

>  <Synonyms> (467)
HC 20511 fumarate

>  <Target> (467)
Histamine Receptor

>  <Form> (467)
Fumarate

>  <CAS> (467)
34580-14-8

>  <URL> (467)
http://selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/04192409502D

 33 34  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (468)
953

>  <Formula> (468)
C26H33NO6

>  <MolWeight> (468)
455.54332

>  <Cat> (468)
S1994

>  <Name> (468)
Lacidipine

>  <Synonyms> (468)
GX-1048, GR-43659X, SN-305

>  <Target> (468)
Calcium Channel

>  <Form> (468)
free base

>  <CAS> (468)
103890-78-4

>  <URL> (468)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Mometasone furoate.cdx
csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (469)
955

>  <Formula> (469)
C27H30Cl2O6

>  <MolWeight> (469)
521.4295

>  <Cat> (469)
S1987

>  <Name> (469)
Mometasone furoate

>  <Synonyms> (469)
SCH-32088,mometasone 17-furoate

>  <Target> (469)
Glucocorticoid Receptor

>  <Form> (469)
Furoate

>  <CAS> (469)
83919-23-7

>  <URL> (469)
http://selleckchem.com/products/mometasone-furoate.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (470)
957

>  <Formula> (470)
C8H12ClNO3

>  <MolWeight> (470)
205.63878

>  <Cat> (470)
S3113

>  <Name> (470)
Pyridoxine HCl

>  <Synonyms> (470)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (470)
Vitamin

>  <Form> (470)
Hydrochloride

>  <CAS> (470)
58-56-0

>  <URL> (470)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/04192409502D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (471)
959

>  <Formula> (471)
C20H30ClN5O3

>  <MolWeight> (471)
423.9369

>  <Cat> (471)
S2025

>  <Name> (471)
Urapidil HCl

>  <Synonyms> (471)
N/A

>  <Target> (471)
5-HT Receptor

>  <Form> (471)
Hydrochloride

>  <CAS> (471)
64887-14-5

>  <URL> (471)
http://selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Aspartame.cdx
csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (472)
962

>  <Formula> (472)
C14H18N2O5

>  <MolWeight> (472)
294.30312

>  <Cat> (472)
S2036

>  <Name> (472)
Aspartame

>  <Synonyms> (472)
SC-18862,Nutrasweet

>  <Target> (472)
Others

>  <Form> (472)
free base

>  <CAS> (472)
22839-47-0

>  <URL> (472)
http://selleckchem.com/products/aspartame.html

$$$$
Bifonazole.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (473)
963

>  <Formula> (473)
C22H18N2

>  <MolWeight> (473)
310.39172

>  <Cat> (473)
S1854

>  <Name> (473)
Bifonazole

>  <Synonyms> (473)
Bay h 4502,(¡À)-bifonazole

>  <Target> (473)
Fungal

>  <Form> (473)
free base

>  <CAS> (473)
60628-96-8

>  <URL> (473)
http://selleckchem.com/products/bifonazole.html

$$$$
Uridine.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (474)
968

>  <Formula> (474)
C9H12N2O6

>  <MolWeight> (474)
244.20138

>  <Cat> (474)
S2029

>  <Name> (474)
Uridine

>  <Synonyms> (474)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (474)
DNA/RNA Synthesis

>  <Form> (474)
free base

>  <CAS> (474)
58-96-8

>  <URL> (474)
http://selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/04192409502D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (475)
969

>  <Formula> (475)
C18H28N2O7

>  <MolWeight> (475)
384.42412

>  <Cat> (475)
S1657

>  <Name> (475)
Enalaprilat Dihydrate

>  <Synonyms> (475)
MK-422 Dihydrate

>  <Target> (475)
RAAS

>  <Form> (475)
Dihydrate

>  <CAS> (475)
84680-54-6

>  <URL> (475)
http://selleckchem.com/products/Enalaprilat.html

$$$$
Acemetacin.cdx
csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (476)
971

>  <Formula> (476)
C21H18ClNO6

>  <MolWeight> (476)
415.82372

>  <Cat> (476)
S2602

>  <Name> (476)
Acemetacin

>  <Synonyms> (476)
K-708,TVX 1322

>  <Target> (476)
COX

>  <Form> (476)
free base

>  <CAS> (476)
53164-05-9

>  <URL> (476)
http://selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/04192409502D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (477)
972

>  <Formula> (477)
C33H47NO13

>  <MolWeight> (477)
665.72518

>  <Cat> (477)
S1517

>  <Name> (477)
Natamycin

>  <Synonyms> (477)
Pimaricin

>  <Target> (477)
Fungal

>  <Form> (477)
free base

>  <CAS> (477)
7681-93-8

>  <URL> (477)
http://selleckchem.com/products/Natamycin(Pimaricin).html

$$$$
Clobetasol propionate.cdx
csChFnd80/04192409502D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (478)
975

>  <Formula> (478)
C25H32ClFO5

>  <MolWeight> (478)
466.9699832

>  <Cat> (478)
S2584

>  <Name> (478)
Clobetasol propionate

>  <Synonyms> (478)
CGP9555, CCl 4725

>  <Target> (478)
Glucocorticoid Receptor

>  <Form> (478)
free base

>  <CAS> (478)
25122-46-7

>  <URL> (478)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (479)
976

>  <Formula> (479)
C15H10Cl2N2O2

>  <MolWeight> (479)
321.1581

>  <Cat> (479)
S2610

>  <Name> (479)
Lonidamine (AF-1890)

>  <Synonyms> (479)
Diclondazolic Acid, DICA

>  <Target> (479)
Carbohydrate Metabolism,Others

>  <Form> (479)
free base

>  <CAS> (479)
50264-69-2

>  <URL> (479)
http://selleckchem.com/products/lonidamine.html

$$$$
L-Thyroxine.cdx
csChFnd80/04192409502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6097    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1412    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  1  0  0  0
M  END
>  <Mol_ID> (480)
977

>  <Formula> (480)
C15H11I4NO4

>  <MolWeight> (480)
776.87002

>  <Cat> (480)
S2599

>  <Name> (480)
L-Thyroxine

>  <Synonyms> (480)
NSC 36397,Levothyroxine

>  <Target> (480)
THR

>  <Form> (480)
free base

>  <CAS> (480)
51-48-9

>  <URL> (480)
http://selleckchem.com/products/l-thyroxine.html

$$$$
Miglitol.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0951    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  1  8  1  6  0  0  0
  6  9  1  1  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (481)
978

>  <Formula> (481)
C8H17NO5

>  <MolWeight> (481)
207.22428

>  <Cat> (481)
S2589

>  <Name> (481)
Miglitol

>  <Synonyms> (481)
BAY-M-1099,Glyset

>  <Target> (481)
Carbohydrate Metabolism

>  <Form> (481)
free base

>  <CAS> (481)
72432-03-2

>  <URL> (481)
http://selleckchem.com/products/miglitol-glyset.html

$$$$
Pioglitazone.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (482)
980

>  <Formula> (482)
C19H20N2O3S

>  <MolWeight> (482)
356.4387

>  <Cat> (482)
S2590

>  <Name> (482)
Pioglitazone (AD-4833)

>  <Synonyms> (482)
U 72107

>  <Target> (482)
PPAR

>  <Form> (482)
Free Base

>  <CAS> (482)
111025-46-8

>  <URL> (482)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Tolvaptan.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (483)
984

>  <Formula> (483)
C26H25ClN2O3

>  <MolWeight> (483)
448.9413

>  <Cat> (483)
S2593

>  <Name> (483)
Tolvaptan

>  <Synonyms> (483)
OPC-41061

>  <Target> (483)
Vasopressin Receptor

>  <Form> (483)
free base

>  <CAS> (483)
150683-30-0

>  <URL> (483)
http://selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Genipin.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (484)
988

>  <Formula> (484)
C11H14O5

>  <MolWeight> (484)
226.22586

>  <Cat> (484)
S2412

>  <Name> (484)
Genipin

>  <Synonyms> (484)
(+)-Genipin

>  <Target> (484)
Apoptosis related

>  <Form> (484)
free base

>  <CAS> (484)
6902-77-8

>  <URL> (484)
http://selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (485)
990

>  <Formula> (485)
C16H22O10

>  <MolWeight> (485)
374.33988

>  <Cat> (485)
S2413

>  <Name> (485)
Geniposidic acid

>  <Synonyms> (485)
N/A

>  <Target> (485)
Immunology & Inflammation related

>  <Form> (485)
free base

>  <CAS> (485)
27741-01-1

>  <URL> (485)
http://selleckchem.com/products/geniposidic-acid.html

$$$$
Gliclazide.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (486)
991

>  <Formula> (486)
C15H21N3O3S

>  <MolWeight> (486)
323.41054

>  <Cat> (486)
S2601

>  <Name> (486)
Gliclazide

>  <Synonyms> (486)
S1702, SE1702

>  <Target> (486)
Potassium Channel

>  <Form> (486)
free base

>  <CAS> (486)
21187-98-4

>  <URL> (486)
http://selleckchem.com/products/gliclazide-diamicron.html

$$$$
Paeoniflorin.cdx
csChFnd80/04192409502D

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    6.6086    9.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5664    8.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 13  9  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (487)
993

>  <Formula> (487)
C23H28O11

>  <MolWeight> (487)
480.46182

>  <Cat> (487)
S2410

>  <Name> (487)
Paeoniflorin (NSC 178886)

>  <Synonyms> (487)
NSC 178886,Peoniflorin

>  <Target> (487)
COX,HIF

>  <Form> (487)
free base

>  <CAS> (487)
23180-57-6

>  <URL> (487)
http://selleckchem.com/products/paeoniflorin.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/04192409502D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994    2.4354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 23  1  0  0  0  0
 11 32  1  1  0  0  0
M  END
>  <Mol_ID> (488)
994

>  <Formula> (488)
C25H31ClN2O5

>  <MolWeight> (488)
474.97704

>  <Cat> (488)
S2581

>  <Name> (488)
Quinapril HCl

>  <Synonyms> (488)
CI-906, PD-109452-2

>  <Target> (488)
RAAS

>  <Form> (488)
Hydrochloride

>  <CAS> (488)
82586-55-8

>  <URL> (488)
http://selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Captopril.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (489)
997

>  <Formula> (489)
C9H15NO3S

>  <MolWeight> (489)
217.2853

>  <Cat> (489)
S2051

>  <Name> (489)
Captopril

>  <Synonyms> (489)
SQ 14225,Capoten

>  <Target> (489)
ACE,RAAS

>  <Form> (489)
free base

>  <CAS> (489)
62571-86-2

>  <URL> (489)
http://selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    2.4743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (490)
998

>  <Formula> (490)
C21H22ClN

>  <MolWeight> (490)
323.85908

>  <Cat> (490)
S2044

>  <Name> (490)
Cyproheptadine HCl

>  <Synonyms> (490)
Periactin

>  <Target> (490)
Histamine Receptor

>  <Form> (490)
Hydrochloride

>  <CAS> (490)
969-33-5

>  <URL> (490)
http://selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cytidine.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (491)
1000

>  <Formula> (491)
C9H13N3O5

>  <MolWeight> (491)
243.21662

>  <Cat> (491)
S2053

>  <Name> (491)
Cytidine

>  <Synonyms> (491)
N/A

>  <Target> (491)
Nucleoside Analog/Antimetabolite

>  <Form> (491)
free base

>  <CAS> (491)
65-46-3

>  <URL> (491)
http://selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (492)
1001

>  <Formula> (492)
C9H11FN2O5

>  <MolWeight> (492)
246.1924432

>  <Cat> (492)
S2045

>  <Name> (492)
Doxifluridine

>  <Synonyms> (492)
5'-DFUR, AMC 0101

>  <Target> (492)
Phosphorylase

>  <Form> (492)
free base

>  <CAS> (492)
3094-09-5

>  <URL> (492)
http://selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (493)
1002

>  <Formula> (493)
C5H4ClNO2

>  <MolWeight> (493)
145.54376

>  <Cat> (493)
S2055

>  <Name> (493)
Gimeracil

>  <Synonyms> (493)
N/A

>  <Target> (493)
Dehydrogenase

>  <Form> (493)
free base

>  <CAS> (493)
103766-25-2

>  <URL> (493)
http://selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (494)
1003

>  <Formula> (494)
C12H22ClN

>  <MolWeight> (494)
215.76278

>  <Cat> (494)
S2043

>  <Name> (494)
Memantine HCl

>  <Synonyms> (494)
N/A

>  <Target> (494)
NMDAR

>  <Form> (494)
Hydrochloride

>  <CAS> (494)
41100-52-1

>  <URL> (494)
http://selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
JNJ1661010.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (495)
1004

>  <Formula> (495)
C19H19N5OS

>  <MolWeight> (495)
365.45206

>  <Cat> (495)
S2828

>  <Name> (495)
JNJ-1661010

>  <Synonyms> (495)
Takeda-25

>  <Target> (495)
FAAH

>  <Form> (495)
Free Base

>  <CAS> (495)
681136-29-8

>  <URL> (495)
http://selleckchem.com/products/jnj-1661010.html

$$$$
LY2811376.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (496)
1007

>  <Formula> (496)
C15H14F2N4S

>  <MolWeight> (496)
320.3602664

>  <Cat> (496)
S1528

>  <Name> (496)
LY2811376

>  <Synonyms> (496)
N/A

>  <Target> (496)
BACE,Beta Amyloid

>  <Form> (496)
free base

>  <CAS> (496)
1194044-20-6

>  <URL> (496)
http://selleckchem.com/products/LY2811376.html

$$$$
Finasteride.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (497)
1009

>  <Formula> (497)
C23H36N2O2

>  <MolWeight> (497)
372.54414

>  <Cat> (497)
S1197

>  <Name> (497)
Finasteride

>  <Synonyms> (497)
MK-906

>  <Target> (497)
5-alpha Reductase

>  <Form> (497)
free base

>  <CAS> (497)
98319-26-7

>  <URL> (497)
http://selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/04192409502D

 31 30  0  0  0  0  0  0  0  0999 V2000
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   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (498)
1010

>  <Formula> (498)
C22H35NO8

>  <MolWeight> (498)
441.5152

>  <Cat> (498)
S1206

>  <Name> (498)
Bisoprolol fumarate

>  <Synonyms> (498)
EMD33512

>  <Target> (498)
Adrenergic Receptor

>  <Form> (498)
fumarate

>  <CAS> (498)
104344-23-2

>  <URL> (498)
http://selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Acarbose.cdx
csChFnd80/04192409502D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (499)
1014

>  <Formula> (499)
C25H43NO18

>  <MolWeight> (499)
645.60482

>  <Cat> (499)
S1271

>  <Name> (499)
Acarbose

>  <Synonyms> (499)
BAY g 5421,Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (499)
Carbohydrate Metabolism

>  <Form> (499)
free base

>  <CAS> (499)
56180-94-0

>  <URL> (499)
http://selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (500)
1015

>  <Formula> (500)
C14H22N2O

>  <MolWeight> (500)
234.33728

>  <Cat> (500)
S1357

>  <Name> (500)
Lidocaine

>  <Synonyms> (500)
Alphacaine

>  <Target> (500)
Histamine Receptor

>  <Form> (500)
Free Base

>  <CAS> (500)
137-58-6

>  <URL> (500)
http://selleckchem.com/products/Lidocaine.html

$$$$
Tioxolone.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (501)
1017

>  <Formula> (501)
C7H4O3S

>  <MolWeight> (501)
168.16986

>  <Cat> (501)
S2603

>  <Name> (501)
Tioxolone

>  <Synonyms> (501)
Thioxolone

>  <Target> (501)
Carbonic Anhydrase

>  <Form> (501)
free base

>  <CAS> (501)
4991-65-5

>  <URL> (501)
http://selleckchem.com/products/tioxolone.html

$$$$
ADX47273.cdx
csChFnd80/04192409502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (502)
1018

>  <Formula> (502)
C20H17F2N3O2

>  <MolWeight> (502)
369.3646864

>  <Cat> (502)
S2690

>  <Name> (502)
ADX-47273

>  <Synonyms> (502)
BA 94673139

>  <Target> (502)
GluR

>  <Form> (502)
free base

>  <CAS> (502)
851881-60-2

>  <URL> (502)
http://selleckchem.com/products/adx-47273.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/04192409502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (503)
1020

>  <Formula> (503)
C18H30ClNO3

>  <MolWeight> (503)
343.8887

>  <Cat> (503)
S1827

>  <Name> (503)
Betaxolol HCl

>  <Synonyms> (503)
SL 75212 HCl

>  <Target> (503)
Adrenergic Receptor

>  <Form> (503)
Hydrochloride

>  <CAS> (503)
63659-19-8

>  <URL> (503)
http://selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (504)
1021

>  <Formula> (504)
C7H6NaO3

>  <MolWeight> (504)
161.11051

>  <Cat> (504)
S3137

>  <Name> (504)
Sodium salicylate

>  <Synonyms> (504)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (504)
NF-¦ÊB

>  <Form> (504)
sodium salt

>  <CAS> (504)
54-21-7

>  <URL> (504)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
Trimethoprim.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (505)
1025

>  <Formula> (505)
C14H18N4O3

>  <MolWeight> (505)
290.31772

>  <Cat> (505)
S3129

>  <Name> (505)
Trimethoprim

>  <Synonyms> (505)
BW 56-72, NIH 204, NSC-106568

>  <Target> (505)
Antibiotics,Bacterial,DHFR

>  <Form> (505)
free base

>  <CAS> (505)
738-70-5

>  <URL> (505)
http://selleckchem.com/products/trimethoprim.html

$$$$
Estradiol Valerate.cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (506)
1027

>  <Formula> (506)
C23H32O3

>  <MolWeight> (506)
356.49838

>  <Cat> (506)
S3149

>  <Name> (506)
Estradiol valerate

>  <Synonyms> (506)
E2V

>  <Target> (506)
Estrogen/progestogen Receptor

>  <Form> (506)
free base

>  <CAS> (506)
979-32-8

>  <URL> (506)
http://selleckchem.com/products/estradiol-valerate.html

$$$$
Gliquidone.cdx
csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (507)
1029

>  <Formula> (507)
C27H33N3O6S

>  <MolWeight> (507)
527.63242

>  <Cat> (507)
S3151

>  <Name> (507)
Gliquidone

>  <Synonyms> (507)
Glurenorm,AR-DF 26

>  <Target> (507)
Potassium Channel

>  <Form> (507)
free base

>  <CAS> (507)
33342-05-1

>  <URL> (507)
http://selleckchem.com/products/gliquidone.html

$$$$
Brinzolamide.cdx
csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (508)
1035

>  <Formula> (508)
C12H21N3O5S3

>  <MolWeight> (508)
383.50724

>  <Cat> (508)
S3178

>  <Name> (508)
Brinzolamide

>  <Synonyms> (508)
AL-4862

>  <Target> (508)
Carbonic Anhydrase

>  <Form> (508)
free base

>  <CAS> (508)
138890-62-7

>  <URL> (508)
http://selleckchem.com/products/brinzolamide.html

$$$$
Flumequine.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (509)
1038

>  <Formula> (509)
C14H12FNO3

>  <MolWeight> (509)
261.2483832

>  <Cat> (509)
S3181

>  <Name> (509)
Flumequine

>  <Synonyms> (509)
R-802

>  <Target> (509)
Topoisomerase

>  <Form> (509)
free base

>  <CAS> (509)
42835-25-6

>  <URL> (509)
http://selleckchem.com/products/flumequine.html

$$$$
Triflusal.cdx
csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (510)
1045

>  <Formula> (510)
C10H7F3O4

>  <MolWeight> (510)
248.1553896

>  <Cat> (510)
S3200

>  <Name> (510)
Triflusal

>  <Synonyms> (510)
UR1501

>  <Target> (510)
COX

>  <Form> (510)
free base

>  <CAS> (510)
322-79-2

>  <URL> (510)
http://selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (511)
1046

>  <Formula> (511)
C22H24N4O4

>  <MolWeight> (511)
408.45036

>  <Cat> (511)
S1462

>  <Name> (511)
AZD6482

>  <Synonyms> (511)
KIN-193

>  <Target> (511)
PI3K

>  <Form> (511)
free base

>  <CAS> (511)
1173900-33-8

>  <URL> (511)
http://selleckchem.com/products/azd6482.html

$$$$
Moclobemide.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (512)
1051

>  <Formula> (512)
C13H17ClN2O2

>  <MolWeight> (512)
268.73928

>  <Cat> (512)
S3212

>  <Name> (512)
Moclobemide (Ro 111163)

>  <Synonyms> (512)
N/A

>  <Target> (512)
MAO

>  <Form> (512)
free base

>  <CAS> (512)
71320-77-9

>  <URL> (512)
http://selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (513)
1052

>  <Formula> (513)
C19H14N2O2S

>  <MolWeight> (513)
334.39166

>  <Cat> (513)
S2823

>  <Name> (513)
Tideglusib (NP031112)

>  <Synonyms> (513)
NP-12

>  <Target> (513)
COVID-19,GSK-3

>  <Form> (513)
free base

>  <CAS> (513)
865854-05-3

>  <URL> (513)
http://selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (514)
1054

>  <Formula> (514)
C6H8O6

>  <MolWeight> (514)
176.12412

>  <Cat> (514)
S3114

>  <Name> (514)
Vitamin C

>  <Synonyms> (514)
L-Ascorbic acid

>  <Target> (514)
Vitamin

>  <Form> (514)
free base

>  <CAS> (514)
50-81-7

>  <URL> (514)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/04192409502D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9483    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1318    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5072    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 33  1  6  0  0  0
 32 34  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
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 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
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 33 47  1  0  0  0  0
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 51 52  2  0  0  0  0
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M  END
>  <Mol_ID> (515)
1056

>  <Formula> (515)
C40H57N5O7

>  <MolWeight> (515)
719.90988

>  <Cat> (515)
S2853

>  <Name> (515)
Carfilzomib (PR-171)

>  <Synonyms> (515)
N/A

>  <Target> (515)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (515)
free base

>  <CAS> (515)
868540-17-4

>  <URL> (515)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Azilsartan.cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.8262    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6491    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (516)
1058

>  <Formula> (516)
C25H20N4O5

>  <MolWeight> (516)
456.4501

>  <Cat> (516)
S3046

>  <Name> (516)
Azilsartan

>  <Synonyms> (516)
TAK-536

>  <Target> (516)
Angiotensin Receptor

>  <Form> (516)
free base

>  <CAS> (516)
147403-03-0

>  <URL> (516)
http://selleckchem.com/products/azilsartan-tak-536.html

$$$$
BML-190.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (517)
1060

>  <Formula> (517)
C23H23ClN2O4

>  <MolWeight> (517)
426.89272

>  <Cat> (517)
S2854

>  <Name> (517)
BML-190

>  <Synonyms> (517)
IMMA

>  <Target> (517)
Cannabinoid Receptor

>  <Form> (517)
free base

>  <CAS> (517)
2854-32-2

>  <URL> (517)
http://selleckchem.com/products/bml-190.html

$$$$
Equol.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (518)
1063

>  <Formula> (518)
C15H14O3

>  <MolWeight> (518)
242.26986

>  <Cat> (518)
S2450

>  <Name> (518)
Equol

>  <Synonyms> (518)
N/A

>  <Target> (518)
Estrogen/progestogen Receptor

>  <Form> (518)
free base

>  <CAS> (518)
531-95-3

>  <URL> (518)
http://selleckchem.com/products/equol.html

$$$$
StemRegenin 1.cdx
csChFnd80/04192409502D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   14.6338    5.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8462    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (519)
1066

>  <Formula> (519)
C24H23N5OS

>  <MolWeight> (519)
429.53732

>  <Cat> (519)
S2858

>  <Name> (519)
StemRegenin 1 (SR1)

>  <Synonyms> (519)
N/A

>  <Target> (519)
AhR

>  <Form> (519)
free base

>  <CAS> (519)
1227633-49-9

>  <URL> (519)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
T0070907.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (520)
1071

>  <Formula> (520)
C12H8ClN3O3

>  <MolWeight> (520)
277.66322

>  <Cat> (520)
S2871

>  <Name> (520)
T0070907

>  <Synonyms> (520)
N/A

>  <Target> (520)
DNA-PK,PPAR,RAD51

>  <Form> (520)
free base

>  <CAS> (520)
313516-66-4

>  <URL> (520)
http://selleckchem.com/products/t0070907.html

$$$$
Bosentan hydrate.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (521)
1073

>  <Formula> (521)
C27H31N5O7S

>  <MolWeight> (521)
569.62934

>  <Cat> (521)
S3051

>  <Name> (521)
Bosentan Hydrate

>  <Synonyms> (521)
Ro 47-0203

>  <Target> (521)
Endothelin Receptor

>  <Form> (521)
Hydrate

>  <CAS> (521)
157212-55-0

>  <URL> (521)
http://selleckchem.com/products/bosentan-hydrate.html

$$$$
Azelnidipine.cdx
csChFnd80/04192409502D

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   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 19 20  2  0  0  0  0
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 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  2  0  0  0  0
 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (522)
1077

>  <Formula> (522)
C33H34N4O6

>  <MolWeight> (522)
582.64626

>  <Cat> (522)
S3053

>  <Name> (522)
Azelnidipine

>  <Synonyms> (522)
UR-12592

>  <Target> (522)
Calcium Channel

>  <Form> (522)
free base

>  <CAS> (522)
123524-52-7

>  <URL> (522)
http://selleckchem.com/products/azelnidipine.html

$$$$
Forskolin.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (523)
1078

>  <Formula> (523)
C22H34O7

>  <MolWeight> (523)
410.50116

>  <Cat> (523)
S2449

>  <Name> (523)
Colforsin

>  <Synonyms> (523)
Forskolin, HL 362, Coleonol

>  <Target> (523)
Autophagy,cAMP,FXR

>  <Form> (523)
free base

>  <CAS> (523)
66575-29-9

>  <URL> (523)
http://selleckchem.com/products/forskolin.html

$$$$
Inosine.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (524)
1083

>  <Formula> (524)
C10H12N4O5

>  <MolWeight> (524)
268.22608

>  <Cat> (524)
S2442

>  <Name> (524)
Inosine

>  <Synonyms> (524)
NSC 20262, INO 495

>  <Target> (524)
Others

>  <Form> (524)
free base

>  <CAS> (524)
58-63-9

>  <URL> (524)
http://selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/04192409502D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (525)
1084

>  <Formula> (525)
C28H37ClO7

>  <MolWeight> (525)
521.04218

>  <Cat> (525)
S3078

>  <Name> (525)
Beclomethasone dipropionate

>  <Synonyms> (525)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (525)
Glucocorticoid Receptor

>  <Form> (525)
free base

>  <CAS> (525)
5534-09-8

>  <URL> (525)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Pircetam.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (526)
1086

>  <Formula> (526)
C6H10N2O2

>  <MolWeight> (526)
142.1558

>  <Cat> (526)
S3070

>  <Name> (526)
Piracetam

>  <Synonyms> (526)
UCB 6215

>  <Target> (526)
GluR

>  <Form> (526)
free base

>  <CAS> (526)
7491-74-9

>  <URL> (526)
http://selleckchem.com/products/piracetam.html

$$$$
Vanillin.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (527)
1087

>  <Formula> (527)
C8H8O3

>  <MolWeight> (527)
152.14732

>  <Cat> (527)
S3071

>  <Name> (527)
Vanillin

>  <Synonyms> (527)
FEMA 3107

>  <Target> (527)
Others

>  <Form> (527)
free base

>  <CAS> (527)
121-33-5

>  <URL> (527)
http://selleckchem.com/products/vanillin.html

$$$$
Acesulfame potassium.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (528)
1089

>  <Formula> (528)
C4H5KNO4S

>  <MolWeight> (528)
202.2501

>  <Cat> (528)
S2884

>  <Name> (528)
Acesulfame Potassium

>  <Synonyms> (528)
N/A

>  <Target> (528)
Others

>  <Form> (528)
Potassium Salt

>  <CAS> (528)
55589-62-3

>  <URL> (528)
http://selleckchem.com/products/acesulfame-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (529)
1090

>  <Formula> (529)
C9H10O3

>  <MolWeight> (529)
166.1739

>  <Cat> (529)
S2425

>  <Name> (529)
Apocynin (NSC 2146)

>  <Synonyms> (529)
Acetovanillone, NSC 209524

>  <Target> (529)
NADPH-oxidase

>  <Form> (529)
free base

>  <CAS> (529)
498-02-2

>  <URL> (529)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (530)
1091

>  <Formula> (530)
C23H28O6

>  <MolWeight> (530)
400.46482

>  <Cat> (530)
S3600

>  <Name> (530)
Schisandrin B (Sch B)

>  <Synonyms> (530)
N/A

>  <Target> (530)
ATM/ATR,P-gp

>  <Form> (530)
free base

>  <CAS> (530)
61281-37-6

>  <URL> (530)
http://selleckchem.com/products/schisandrin-b.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (531)
1093

>  <Formula> (531)
C22H19ClO3

>  <MolWeight> (531)
366.83746

>  <Cat> (531)
S3079

>  <Name> (531)
Atovaquone

>  <Synonyms> (531)
Atavaquone

>  <Target> (531)
COVID-19,Fungal,Parasite

>  <Form> (531)
free base

>  <CAS> (531)
95233-18-4

>  <URL> (531)
http://selleckchem.com/products/atovaquone-atavaquone.html

$$$$
U-104.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (532)
1095

>  <Formula> (532)
C13H12FN3O3S

>  <MolWeight> (532)
309.3160832

>  <Cat> (532)
S2866

>  <Name> (532)
U-104

>  <Synonyms> (532)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (532)
Carbonic Anhydrase

>  <Form> (532)
free base

>  <CAS> (532)
178606-66-1

>  <URL> (532)
http://selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/04192409502D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (533)
1097

>  <Formula> (533)
C21H26N4O8S

>  <MolWeight> (533)
494.51814

>  <Cat> (533)
S2874

>  <Name> (533)
Camostat Mesilate

>  <Synonyms> (533)
FOY-305, FOY-S980

>  <Target> (533)
COVID-19,Sodium Channel

>  <Form> (533)
Mesilate

>  <CAS> (533)
59721-29-8

>  <URL> (533)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
GW4064.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (534)
1099

>  <Formula> (534)
C28H22Cl3NO4

>  <MolWeight> (534)
542.83758

>  <Cat> (534)
S2782

>  <Name> (534)
GW4064

>  <Synonyms> (534)
N/A

>  <Target> (534)
Autophagy,FXR

>  <Form> (534)
free base

>  <CAS> (534)
278779-30-9

>  <URL> (534)
http://selleckchem.com/products/gw-4064.html

$$$$
VU 0364770.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (535)
1100

>  <Formula> (535)
C12H9ClN2O

>  <MolWeight> (535)
232.66566

>  <Cat> (535)
S2862

>  <Name> (535)
VU 0364770

>  <Synonyms> (535)
N/A

>  <Target> (535)
GluR

>  <Form> (535)
free base

>  <CAS> (535)
61350-00-3

>  <URL> (535)
http://selleckchem.com/products/vu-0364770.html

$$$$
Guanosine.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (536)
1101

>  <Formula> (536)
C10H13N5O5

>  <MolWeight> (536)
283.24072

>  <Cat> (536)
S2439

>  <Name> (536)
Guanosine

>  <Synonyms> (536)
N/A

>  <Target> (536)
Nucleoside Analog/Antimetabolite

>  <Form> (536)
free base

>  <CAS> (536)
118-00-3

>  <URL> (536)
http://selleckchem.com/products/guanosine.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (537)
1102

>  <Formula> (537)
C16H32Br2N2

>  <MolWeight> (537)
412.24668

>  <Cat> (537)
S2860

>  <Name> (537)
IEM 1754 2HBr

>  <Synonyms> (537)
N/A

>  <Target> (537)
GluR

>  <Form> (537)
DihydrobroMide

>  <CAS> (537)
162831-31-4

>  <URL> (537)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
Betulinic acid.cdx
csChFnd80/04192409502D

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   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (538)
1106

>  <Formula> (538)
C30H48O3

>  <MolWeight> (538)
456.70032

>  <Cat> (538)
S3603

>  <Name> (538)
Betulinic acid

>  <Synonyms> (538)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (538)
NF-¦ÊB,Topoisomerase

>  <Form> (538)
free base

>  <CAS> (538)
472-15-1

>  <URL> (538)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/04192409502D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
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  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
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 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (539)
1107

>  <Formula> (539)
C20H24O6

>  <MolWeight> (539)
360.40096

>  <Cat> (539)
S3604

>  <Name> (539)
Triptolide (PG490)

>  <Synonyms> (539)
NSC 163062

>  <Target> (539)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (539)
free base

>  <CAS> (539)
38748-32-2

>  <URL> (539)
http://selleckchem.com/products/triptolide.html

$$$$
Tempol.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    4.2034    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  RAD  1   7   2
M  END
>  <Mol_ID> (540)
1110

>  <Formula> (540)
C9H18NO2 *

>  <MolWeight> (540)
172.24472

>  <Cat> (540)
S2910

>  <Name> (540)
Tempol

>  <Synonyms> (540)
4-Hydroxy-TEMPO

>  <Target> (540)
Immunology & Inflammation related

>  <Form> (540)
free base

>  <CAS> (540)
2226-96-2

>  <URL> (540)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
VU 0361737.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (541)
1111

>  <Formula> (541)
C13H11ClN2O2

>  <MolWeight> (541)
262.69164

>  <Cat> (541)
S2892

>  <Name> (541)
VU 0361737

>  <Synonyms> (541)
N/A

>  <Target> (541)
GluR

>  <Form> (541)
free base

>  <CAS> (541)
1161205-04-4

>  <URL> (541)
http://selleckchem.com/products/vu-0361737.html

$$$$
BI-D1870.cdx
csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (542)
1113

>  <Formula> (542)
C19H23F2N5O2

>  <MolWeight> (542)
391.4150264

>  <Cat> (542)
S2843

>  <Name> (542)
BI-D1870

>  <Synonyms> (542)
N/A

>  <Target> (542)
Autophagy,ROS,S6 Kinase

>  <Form> (542)
free base

>  <CAS> (542)
501437-28-1

>  <URL> (542)
http://selleckchem.com/products/bi-d1870.html

$$$$
Lumiracoxib.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (543)
1121

>  <Formula> (543)
C15H13ClFNO2

>  <MolWeight> (543)
293.7206232

>  <Cat> (543)
S2903

>  <Name> (543)
Lumiracoxib

>  <Synonyms> (543)
COX-189

>  <Target> (543)
COX

>  <Form> (543)
free base

>  <CAS> (543)
220991-20-8

>  <URL> (543)
http://selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
4-AMINOHIPPURIC ACID.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (544)
1123

>  <Formula> (544)
C9H10N2O3

>  <MolWeight> (544)
194.1873

>  <Cat> (544)
S2883

>  <Name> (544)
4-Aminohippuric Acid

>  <Synonyms> (544)
N/A

>  <Target> (544)
Others

>  <Form> (544)
free base

>  <CAS> (544)
61-78-9

>  <URL> (544)
http://selleckchem.com/products/4-aminohippuric-acid.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/04192409502D

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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (545)
1128

>  <Formula> (545)
C19H30ClN5O6

>  <MolWeight> (545)
459.9244

>  <Cat> (545)
S2059

>  <Name> (545)
Terazosin HCl Dihydrate

>  <Synonyms> (545)
N/A

>  <Target> (545)
Adrenergic Receptor

>  <Form> (545)
HCl & Dihydrate

>  <CAS> (545)
70024-40-7

>  <URL> (545)
http://selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Betaxolol.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (546)
1130

>  <Formula> (546)
C18H29NO3

>  <MolWeight> (546)
307.42776

>  <Cat> (546)
S2091

>  <Name> (546)
Betaxolol

>  <Synonyms> (546)
SL 75212,Dextrobetaxolol

>  <Target> (546)
Adrenergic Receptor

>  <Form> (546)
free base

>  <CAS> (546)
63659-18-7

>  <URL> (546)
http://selleckchem.com/products/betaxolol-betoptic.html

$$$$
GW9662.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (547)
1137

>  <Formula> (547)
C13H9ClN2O3

>  <MolWeight> (547)
276.67516

>  <Cat> (547)
S2915

>  <Name> (547)
GW9662

>  <Synonyms> (547)
TIMTEC-BB SBB006523

>  <Target> (547)
PPAR

>  <Form> (547)
free base

>  <CAS> (547)
22978-25-2

>  <URL> (547)
http://selleckchem.com/products/gw9662.html

$$$$
HC 030031.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Target> (548)
TRP Channel

>  <Form> (548)
free base

>  <CAS> (548)
349085-38-7

>  <URL> (548)
http://selleckchem.com/products/hc-030031.html

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IOX2

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JICL38

>  <Target> (549)
HIF

>  <Form> (549)
free base

>  <CAS> (549)
931398-72-0

>  <URL> (549)
http://selleckchem.com/products/iox2.html

$$$$
Salubrinal.cdx
csChFnd80/04192409502D

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>  <Formula> (550)
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Salubrinal

>  <Synonyms> (550)
N/A

>  <Target> (550)
eIF,PERK

>  <Form> (550)
free base

>  <CAS> (550)
405060-95-9

>  <URL> (550)
http://selleckchem.com/products/salubrinal.html

$$$$
TDZD-8.cdx
csChFnd80/04192409502D

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1150

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C10H10N2O2S

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S2926

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TDZD-8

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NP 01139

>  <Target> (551)
COVID-19,GSK-3

>  <Form> (551)
free base

>  <CAS> (551)
327036-89-5

>  <URL> (551)
http://selleckchem.com/products/tdzd-8.html

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Melatonin.cdx
csChFnd80/04192409502D

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Melatonin (NSC 113928)

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>  <Target> (552)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (552)
free base

>  <CAS> (552)
73-31-4

>  <URL> (552)
http://selleckchem.com/products/Melatonin.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (553)
1156

>  <Formula> (553)
C8H8Cl3N3O4S2

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>  <Cat> (553)
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>  <Name> (553)
Trichlormethiazide

>  <Synonyms> (553)
N/A

>  <Target> (553)
Others

>  <Form> (553)
free base

>  <CAS> (553)
133-67-5

>  <URL> (553)
http://selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
Oxfendazole.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (554)
1159

>  <Formula> (554)
C15H13N3O3S

>  <MolWeight> (554)
315.34702

>  <Cat> (554)
S1830

>  <Name> (554)
Oxfendazole

>  <Synonyms> (554)
RS-8858,Fenbendazole sulfoxide

>  <Target> (554)
Parasite

>  <Form> (554)
free base

>  <CAS> (554)
53716-50-0

>  <URL> (554)
http://selleckchem.com/products/oxfendazole.html

$$$$
Linezolid.cdx
csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (555)
1162

>  <Formula> (555)
C23H23N7O5

>  <MolWeight> (555)
477.47262

>  <Cat> (555)
S1497

>  <Name> (555)
Pralatrexate (NSC 754230)

>  <Synonyms> (555)
NSC 754230

>  <Target> (555)
Apoptosis related,DHFR

>  <Form> (555)
free base

>  <CAS> (555)
146464-95-1

>  <URL> (555)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/04192409502D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  2  0  0  0  0
  1  6  1  6  0  0  0
 21 23  1  6  0  0  0
  7 24  1  6  0  0  0
 18 25  2  0  0  0  0
  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (556)
1163

>  <Formula> (556)
C20H34O5

>  <MolWeight> (556)
354.48096

>  <Cat> (556)
S1508

>  <Name> (556)
Alprostadil

>  <Synonyms> (556)
Prostaglandin-E1, PGE1, Edex, Muse, Liprostin

>  <Target> (556)
PGES

>  <Form> (556)
free base

>  <CAS> (556)
745-65-3

>  <URL> (556)
http://selleckchem.com/products/Alprostadil(Caverject).html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (557)
1177

>  <Formula> (557)
C14H21Br2ClN2

>  <MolWeight> (557)
412.59094

>  <Cat> (557)
S2060

>  <Name> (557)
Bromhexine HCl

>  <Synonyms> (557)
N/A

>  <Target> (557)
Others

>  <Form> (557)
HCl

>  <CAS> (557)
611-75-6

>  <URL> (557)
http://selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (558)
1178

>  <Formula> (558)
C24H36O5

>  <MolWeight> (558)
404.53964

>  <Cat> (558)
S2061

>  <Name> (558)
Lovastatin (MK-803)

>  <Synonyms> (558)
Mevinolin,Mevacor

>  <Target> (558)
Autophagy,HMG-CoA Reductase

>  <Form> (558)
free base

>  <CAS> (558)
75330-75-5

>  <URL> (558)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (559)
1179

>  <Formula> (559)
C5H9NO3S

>  <MolWeight> (559)
163.19486

>  <Cat> (559)
S2062

>  <Name> (559)
Tiopronin

>  <Synonyms> (559)
N/A

>  <Target> (559)
ROS

>  <Form> (559)
free base

>  <CAS> (559)
1953-02-2

>  <URL> (559)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (560)
1180

>  <Formula> (560)
C20H24FN3O4

>  <MolWeight> (560)
389.4206632

>  <Cat> (560)
S2064

>  <Name> (560)
Balofloxacin

>  <Synonyms> (560)
Q-35,Q-roxin

>  <Target> (560)
Topoisomerase

>  <Form> (560)
free base

>  <CAS> (560)
127294-70-6

>  <URL> (560)
http://selleckchem.com/products/balofloxacin.html

$$$$
Moxonidine.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    4.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (561)
1182

>  <Formula> (561)
C9H12ClN5O

>  <MolWeight> (561)
241.67748

>  <Cat> (561)
S2066

>  <Name> (561)
Moxonidine

>  <Synonyms> (561)
BDF5895

>  <Target> (561)
Imidazoline Receptor

>  <Form> (561)
free base

>  <CAS> (561)
75438-57-2

>  <URL> (561)
http://selleckchem.com/products/moxonidine.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.8017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    4.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (562)
1185

>  <Formula> (562)
C18H20ClN3O3S

>  <MolWeight> (562)
393.8877

>  <Cat> (562)
S2075

>  <Name> (562)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (562)
BRL-49653 HCl

>  <Target> (562)
PPAR

>  <Form> (562)
HCl

>  <CAS> (562)
302543-62-0

>  <URL> (562)
http://selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/04192409502D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0511    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8202    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6012   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4701   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8651   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (563)
1186

>  <Formula> (563)
C66H68CaF2N4O10

>  <MolWeight> (563)
1155.3417264

>  <Cat> (563)
S2077

>  <Name> (563)
Atorvastatin Calcium

>  <Synonyms> (563)
N/A

>  <Target> (563)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (563)
Calcium

>  <CAS> (563)
134523-03-8

>  <URL> (563)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (564)
1188

>  <Formula> (564)
C27H35ClN2O7

>  <MolWeight> (564)
535.029

>  <Cat> (564)
S2079

>  <Name> (564)
Moexipril HCl

>  <Synonyms> (564)
RS-10085

>  <Target> (564)
ACE,COVID-19,RAAS

>  <Form> (564)
Hydrochloride

>  <CAS> (564)
82586-52-5

>  <URL> (564)
http://selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (565)
1189

>  <Formula> (565)
C21H23Cl2NO6

>  <MolWeight> (565)
456.31642

>  <Cat> (565)
S2080

>  <Name> (565)
Clevidipine Butyrate

>  <Synonyms> (565)
Cleviprex

>  <Target> (565)
Calcium Channel

>  <Form> (565)
free base

>  <CAS> (565)
167221-71-8

>  <URL> (565)
http://selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/04192409502D

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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (566)
1190

>  <Formula> (566)
C20H26ClNO2

>  <MolWeight> (566)
347.87894

>  <Cat> (566)
S2082

>  <Name> (566)
Adiphenine HCl

>  <Synonyms> (566)
NSC 129224

>  <Target> (566)
AChR

>  <Form> (566)
HCl

>  <CAS> (566)
50-42-0

>  <URL> (566)
http://selleckchem.com/products/adiphenine-hcl.html

$$$$
Ambrisentan.cdx
csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (567)
1193

>  <Formula> (567)
C22H22N2O4

>  <MolWeight> (567)
378.42108

>  <Cat> (567)
S2097

>  <Name> (567)
Ambrisentan

>  <Synonyms> (567)
LU-208075, BSF-208075

>  <Target> (567)
Endothelin Receptor

>  <Form> (567)
free base

>  <CAS> (567)
177036-94-1

>  <URL> (567)
http://selleckchem.com/products/ambrisentan.html

$$$$
Bexarotene.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (568)
1194

>  <Formula> (568)
C24H28O2

>  <MolWeight> (568)
348.47792

>  <Cat> (568)
S2098

>  <Name> (568)
Bexarotene (LGD1069)

>  <Synonyms> (568)
Targretin

>  <Target> (568)
Retinoid Receptor

>  <Form> (568)
free base

>  <CAS> (568)
153559-49-0

>  <URL> (568)
http://selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/04192409502D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3877    7.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (569)
1195

>  <Formula> (569)
C23H29ClN2O5S2

>  <MolWeight> (569)
513.06976

>  <Cat> (569)
S2099

>  <Name> (569)
Temocapril HCl

>  <Synonyms> (569)
CS-622 HCl

>  <Target> (569)
ACE,RAAS

>  <Form> (569)
Hydrochloride

>  <CAS> (569)
110221-44-8

>  <URL> (569)
http://selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/04192409502D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (570)
1196

>  <Formula> (570)
C17H27N3O7S

>  <MolWeight> (570)
417.47718

>  <Cat> (570)
S2101

>  <Name> (570)
Gabexate Mesylate

>  <Synonyms> (570)
FOY

>  <Target> (570)
Serine Protease

>  <Form> (570)
Mesylate

>  <CAS> (570)
56974-61-9

>  <URL> (570)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (571)
1197

>  <Formula> (571)
C13H17NO3S

>  <MolWeight> (571)
267.34398

>  <Cat> (571)
S2102

>  <Name> (571)
Rasagiline Mesylate

>  <Synonyms> (571)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (571)
MAO

>  <Form> (571)
Mesylate

>  <CAS> (571)
161735-79-1

>  <URL> (571)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/04192409502D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8375    7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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 15  4  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
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 31 32  2  0  0  0  0
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 36 37  2  0  0  0  0
 37 28  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (572)
1200

>  <Formula> (572)
C32H27ClN4O2

>  <MolWeight> (572)
535.03538

>  <Cat> (572)
S2116

>  <Name> (572)
Conivaptan HCl

>  <Synonyms> (572)
YM 087

>  <Target> (572)
Vasopressin Receptor

>  <Form> (572)
HCl

>  <CAS> (572)
168626-94-6

>  <URL> (572)
http://selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$
LORELCO (probucol).cdx
csChFnd80/04192409502D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9617    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8967    6.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626    7.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (573)
1202

>  <Formula> (573)
C31H48O2S2

>  <MolWeight> (573)
516.84162

>  <Cat> (573)
S2119

>  <Name> (573)
Probucol

>  <Synonyms> (573)
DH-581

>  <Target> (573)
LDL

>  <Form> (573)
free base

>  <CAS> (573)
23288-49-5

>  <URL> (573)
http://selleckchem.com/products/probucol.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
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M  END
>  <Mol_ID> (574)
1205

>  <Formula> (574)
C24H30F2O6

>  <MolWeight> (574)
452.4882064

>  <Cat> (574)
S2470

>  <Name> (574)
Fluocinolone Acetonide

>  <Synonyms> (574)
Flucort-N

>  <Target> (574)
Glucocorticoid Receptor

>  <Form> (574)
free base

>  <CAS> (574)
67-73-2

>  <URL> (574)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Roxithromycin.cdx
csChFnd80/04192409502D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0433   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2552   10.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    7.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    6.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2583   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702   12.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   14.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   14.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8350    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904   12.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    5.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    7.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3174    8.6904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6269    8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    5.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5299    7.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7423   10.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   10.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    7.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299    6.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1588    8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4545    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  1  0  0  0
  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
 10 26  1  1  0  0  0
  2 27  1  6  0  0  0
 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
 32 31  1  6  0  0  0
 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 36 30  1  1  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 32  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 45 54  1  0  0  0  0
 45 55  1  1  0  0  0
 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (575)
1208

>  <Formula> (575)
C41H76N2O15

>  <MolWeight> (575)
837.04654

>  <Cat> (575)
S2506

>  <Name> (575)
Roxithromycin

>  <Synonyms> (575)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin,RU-28965

>  <Target> (575)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (575)
free base

>  <CAS> (575)
80214-83-1

>  <URL> (575)
http://selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Clevudine.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (576)
1214

>  <Formula> (576)
C10H13FN2O5

>  <MolWeight> (576)
260.2190232

>  <Cat> (576)
S3001

>  <Name> (576)
Clevudine

>  <Synonyms> (576)
Levovir,L-FMAU

>  <Target> (576)
DNA/RNA Synthesis

>  <Form> (576)
free base

>  <CAS> (576)
163252-36-6

>  <URL> (576)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
aspirin.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (577)
1218

>  <Formula> (577)
C9H8O4

>  <MolWeight> (577)
180.15742

>  <Cat> (577)
S3017

>  <Name> (577)
Aspirin (NSC 27223)

>  <Synonyms> (577)
Acetylsalicylic acid, ASA

>  <Target> (577)
Autophagy,COX,Mitophagy

>  <Form> (577)
free base

>  <CAS> (577)
50-78-2

>  <URL> (577)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (578)
1219

>  <Formula> (578)
C13H9F3N2O2

>  <MolWeight> (578)
282.2179696

>  <Cat> (578)
S3018

>  <Name> (578)
Niflumic acid

>  <Synonyms> (578)
Nifluril

>  <Target> (578)
COX,GABA Receptor

>  <Form> (578)
free base

>  <CAS> (578)
4394-00-7

>  <URL> (578)
http://selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (579)
1220

>  <Formula> (579)
C25H35N3O6S

>  <MolWeight> (579)
505.6269

>  <Cat> (579)
S1639

>  <Name> (579)
Amprenavir (VX-478)

>  <Synonyms> (579)
141W94, VX-478, KVX-478

>  <Target> (579)
HIV Protease

>  <Form> (579)
free base

>  <CAS> (579)
161814-49-9

>  <URL> (579)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/04192409502D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (580)
1221

>  <Formula> (580)
C29H43N3O8S

>  <MolWeight> (580)
593.73202

>  <Cat> (580)
S1620

>  <Name> (580)
Darunavir Ethanolate

>  <Synonyms> (580)
TMC-114, UIC 94017

>  <Target> (580)
COVID-19,HIV Protease

>  <Form> (580)
Ethanolate

>  <CAS> (580)
635728-49-3

>  <URL> (580)
http://selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (581)
1223

>  <Formula> (581)
C18H14N4O5S

>  <MolWeight> (581)
398.39256

>  <Cat> (581)
S1576

>  <Name> (581)
Sulfasalazine (NSC 667219)

>  <Synonyms> (581)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (581)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (581)
free base

>  <CAS> (581)
599-79-1

>  <URL> (581)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/04192409502D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    2.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    1.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    1.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946    2.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348    4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684    5.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668    6.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546    7.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682    7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516    6.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    9.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011    9.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    8.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097    7.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    9.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561   10.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1795    7.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1795    6.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6044    6.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6044    7.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    7.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    5.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168    7.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0208    6.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    4.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 13  1  0  0  0  0
 17  8  1  6  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 17  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 29  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 17 36  1  1  0  0  0
 27 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 44  1  1  0  0  0
 41 45  1  1  0  0  0
 41 46  1  6  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (582)
1224

>  <Formula> (582)
C31H36F6N6O2

>  <MolWeight> (582)
638.6469592

>  <Cat> (582)
S2925

>  <Name> (582)
Evacetrapib (LY2484595)

>  <Synonyms> (582)
N/A

>  <Target> (582)
CETP

>  <Form> (582)
free base

>  <CAS> (582)
1186486-62-3

>  <URL> (582)
http://selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (583)
1228

>  <Formula> (583)
C16H19BrN2OS

>  <MolWeight> (583)
367.30386

>  <Cat> (583)
S2929

>  <Name> (583)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (583)
Pifithrin-¦Á hydrobromide

>  <Target> (583)
AhR,Autophagy,p53

>  <Form> (583)
HBr

>  <CAS> (583)
63208-82-2

>  <URL> (583)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
N6-methyladenosine.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (584)
1229

>  <Formula> (584)
C11H15N5O4

>  <MolWeight> (584)
281.2679

>  <Cat> (584)
S3190

>  <Name> (584)
N6-methyladenosine (m6A)

>  <Synonyms> (584)
NSC-29409, 6-Methyladenosine, N-Methyladenosine

>  <Target> (584)
DNA/RNA Synthesis

>  <Form> (584)
free base

>  <CAS> (584)
1867-73-8

>  <URL> (584)
http://selleckchem.com/products/n6-methyladenosine.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/04192409502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.6095   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780   10.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    8.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219   12.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    7.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0656    7.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    7.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5946    5.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    5.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6605    7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    6.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    8.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    4.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205    4.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    1.2031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (585)
1230

>  <Formula> (585)
C23H30ClN7O6

>  <MolWeight> (585)
535.9806

>  <Cat> (585)
S2153

>  <Name> (585)
CGS 21680 HCl

>  <Synonyms> (585)
N/A

>  <Target> (585)
Adenosine Receptor

>  <Form> (585)
Hydrochloride

>  <CAS> (585)
124431-80-7

>  <URL> (585)
http://selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$

csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1497    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    8.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    8.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   10.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   11.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    7.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    6.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356    5.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5089    6.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0156    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    1.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2781    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737    3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2318    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (586)
1232

>  <Formula> (586)
C22H23ClKN6O

>  <MolWeight> (586)
462.00892

>  <Cat> (586)
S1359

>  <Name> (586)
Losartan Potassium (DuP 753)

>  <Synonyms> (586)
MK 954,DuP 753

>  <Target> (586)
Angiotensin Receptor

>  <Form> (586)
Potassium salt

>  <CAS> (586)
124750-99-8

>  <URL> (586)
http://selleckchem.com/products/losartan-potassium.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (587)
1235

>  <Formula> (587)
C13H13ClN2O2

>  <MolWeight> (587)
264.70752

>  <Cat> (587)
S2067

>  <Name> (587)
Ozagrel HCl

>  <Synonyms> (587)
OKY-046 HCl

>  <Target> (587)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (587)
HCl

>  <CAS> (587)
78712-43-3

>  <URL> (587)
http://selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
aicar.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
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 14  7  1  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (588)
1238

>  <Formula> (588)
C9H14N4O5

>  <MolWeight> (588)
258.23126

>  <Cat> (588)
S1802

>  <Name> (588)
AICAR (Acadesine)

>  <Synonyms> (588)
NSC105823, AICA Riboside

>  <Target> (588)
AMPK,Mitophagy

>  <Form> (588)
free base

>  <CAS> (588)
2627-69-2

>  <URL> (588)
http://selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (589)
1239

>  <Formula> (589)
C40H53N7O5S2

>  <MolWeight> (589)
776.02272

>  <Cat> (589)
S2900

>  <Name> (589)
Cobicistat (GS-9350)

>  <Synonyms> (589)
N/A

>  <Target> (589)
P450 (e.g. CYP17)

>  <Form> (589)
free base

>  <CAS> (589)
1004316-88-4

>  <URL> (589)
http://selleckchem.com/products/cobicistat-gs-9350.html

$$$$
PF-04708671.cdx
csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 18  2  1  0  0  0  0
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M  END
>  <Mol_ID> (590)
1242

>  <Formula> (590)
C19H21F3N6

>  <MolWeight> (590)
390.4054496

>  <Cat> (590)
S2163

>  <Name> (590)
PF-4708671

>  <Synonyms> (590)
N/A

>  <Target> (590)
Autophagy,S6 Kinase

>  <Form> (590)
free base

>  <CAS> (590)
1255517-76-0

>  <URL> (590)
http://selleckchem.com/products/pf-4708671.html

$$$$
PF-04981517.cdx
csChFnd80/04192409502D

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   11.7737    5.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0327    3.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    4.9151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8791    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9373    6.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8915    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2264    7.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806    5.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3481    6.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 17 15  1  6  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24  6  1  0  0  0  0
 25 23  2  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 15  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 12 10  1  0  0  0  0
  6  5  1  0  0  0  0
 27 26  2  0  0  0  0
 19 14  2  0  0  0  0
 21 17  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (591)
1243

>  <Formula> (591)
C26H32N8

>  <MolWeight> (591)
456.58588

>  <Cat> (591)
S2921

>  <Name> (591)
PF-4981517

>  <Synonyms> (591)
CYP3cide, PF-04981517

>  <Target> (591)
P450 (e.g. CYP17)

>  <Form> (591)
free base

>  <CAS> (591)
1390637-82-7

>  <URL> (591)
http://selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.9975    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    2.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3563    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3452    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 13  1  0  0  0  0
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  7  8  2  0  0  0  0
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M  END
>  <Mol_ID> (592)
1244

>  <Formula> (592)
C15H24N4O4

>  <MolWeight> (592)
324.37546

>  <Cat> (592)
S2224

>  <Name> (592)
UK 383367

>  <Synonyms> (592)
N/A

>  <Target> (592)
Procollagen C Proteinase

>  <Form> (592)
free base

>  <CAS> (592)
348622-88-8

>  <URL> (592)
http://selleckchem.com/products/UK-383367.html

$$$$
PF-05208749.cdx
csChFnd80/04192409502D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   10.1376    7.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    9.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8040    8.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 29 30  1  0  0  0  0
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 14 19  1  0  0  0  0
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 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (593)
1245

>  <Formula> (593)
C30H35ClN2O3

>  <MolWeight> (593)
507.0635

>  <Cat> (593)
S2128

>  <Name> (593)
Bazedoxifene (WAY-140424) HCl

>  <Synonyms> (593)
TSE-424

>  <Target> (593)
Estrogen/progestogen Receptor

>  <Form> (593)
Hydrochloride

>  <CAS> (593)
198480-56-7

>  <URL> (593)
http://selleckchem.com/products/bazedoxifene-hcl.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/04192409502D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 13 16  1  0  0  0  0
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 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (594)
1248

>  <Formula> (594)
C18H29ClN2O4

>  <MolWeight> (594)
372.88686

>  <Cat> (594)
S4010

>  <Name> (594)
Acebutolol HCl

>  <Synonyms> (594)
N/A

>  <Target> (594)
Adrenergic Receptor

>  <Form> (594)
Hydrochloride

>  <CAS> (594)
34381-68-5

>  <URL> (594)
http://selleckchem.com/products/acebutolol-hcl.html

$$$$
Lithocholic acid.cdx
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   13.5770    5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    7.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
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M  END
>  <Mol_ID> (595)
1250

>  <Formula> (595)
C24H40O3

>  <MolWeight> (595)
376.5726

>  <Cat> (595)
S4003

>  <Name> (595)
Lithocholic acid

>  <Synonyms> (595)
N/A

>  <Target> (595)
FXR

>  <Form> (595)
free base

>  <CAS> (595)
434-13-9

>  <URL> (595)
http://selleckchem.com/products/lithocholic-acid.html

$$$$
Allylthiourea.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (596)
1252

>  <Formula> (596)
C4H8N2S

>  <MolWeight> (596)
116.18472

>  <Cat> (596)
S4017

>  <Name> (596)
Allylthiourea

>  <Synonyms> (596)
N/A

>  <Target> (596)
ROS

>  <Form> (596)
free base

>  <CAS> (596)
109-57-9

>  <URL> (596)
http://selleckchem.com/products/allylthiourea.html

$$$$
Avanafil.cdx
csChFnd80/04192409502D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4898    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    2.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (597)
1254

>  <Formula> (597)
C23H26ClN7O3

>  <MolWeight> (597)
483.95064

>  <Cat> (597)
S4019

>  <Name> (597)
Avanafil

>  <Synonyms> (597)
N/A

>  <Target> (597)
PDE

>  <Form> (597)
free base

>  <CAS> (597)
330784-47-9

>  <URL> (597)
http://selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (598)
1255

>  <Formula> (598)
C13H19NO4S

>  <MolWeight> (598)
285.35926

>  <Cat> (598)
S4022

>  <Name> (598)
Probenecid

>  <Synonyms> (598)
Benemid

>  <Target> (598)
Taste Receptor,TRP Channel

>  <Form> (598)
free base

>  <CAS> (598)
57-66-9

>  <URL> (598)
http://selleckchem.com/products/probenecid-benemid.html

$$$$
sennoside A.cdx
csChFnd80/04192409502D

 62 69  0  0  0  0  0  0  0  0999 V2000
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 20 31  2  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 32  2  0  0  0  0
 23 35  1  0  0  0  0
 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (599)
1257

>  <Formula> (599)
C42H38O20

>  <MolWeight> (599)
862.73912

>  <Cat> (599)
S4033

>  <Name> (599)
Sennoside A

>  <Synonyms> (599)
NSC 112929

>  <Target> (599)
MAO

>  <Form> (599)
Free Base

>  <CAS> (599)
81-27-6

>  <URL> (599)
http://selleckchem.com/products/sennoside-a.html

$$$$
Sodium picosulfate.cdx
csChFnd80/04192409502D

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.2605    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6227    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5351    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5122    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (600)
1259

>  <Formula> (600)
C18H13NNa2O8S2

>  <MolWeight> (600)
481.40726

>  <Cat> (600)
S4020

>  <Name> (600)
Sodium Picosulfate

>  <Synonyms> (600)
N/A

>  <Target> (600)
Others

>  <Form> (600)
Sodium Salt

>  <CAS> (600)
10040-45-6

>  <URL> (600)
http://selleckchem.com/products/sodium-picosulfate.html

$$$$
Tolcapone.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (601)
1260

>  <Formula> (601)
C14H11NO5

>  <MolWeight> (601)
273.24084

>  <Cat> (601)
S4021

>  <Name> (601)
Tolcapone

>  <Synonyms> (601)
Ro 40-7592

>  <Target> (601)
COMT,Histone Methyltransferase,Transferase

>  <Form> (601)
free base

>  <CAS> (601)
134308-13-7

>  <URL> (601)
http://selleckchem.com/products/tolcapone.html

$$$$
methazolamide.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.9534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (602)
1262

>  <Formula> (602)
C5H8N4O3S2

>  <MolWeight> (602)
236.27202

>  <Cat> (602)
S4039

>  <Name> (602)
Methazolamide

>  <Synonyms> (602)
CL 8490

>  <Target> (602)
Carbonic Anhydrase

>  <Form> (602)
free base

>  <CAS> (602)
554-57-4

>  <URL> (602)
http://selleckchem.com/products/methazolamide.html

$$$$
SN-38.cdx
csChFnd80/04192409502D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    6.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802    1.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4234    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (603)
1265

>  <Formula> (603)
C22H20N2O5

>  <MolWeight> (603)
392.4046

>  <Cat> (603)
S4908

>  <Name> (603)
SN-38

>  <Synonyms> (603)
NK012

>  <Target> (603)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (603)
free base

>  <CAS> (603)
86639-52-3

>  <URL> (603)
http://selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/04192409502D

 38 43  0  0  0  0  0  0  0  0999 V2000
    7.2762    6.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    3.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    7.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    8.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    8.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8490    1.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795    2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789    3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  6  1  0  0  0  0
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 12 13  1  0  0  0  0
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 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 16 20  2  0  0  0  0
 15 17  2  0  0  0  0
 10 18  1  0  0  0  0
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  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (604)
1266

>  <Formula> (604)
C27H24N2O9

>  <MolWeight> (604)
520.48746

>  <Cat> (604)
S4904

>  <Name> (604)
JZL184

>  <Synonyms> (604)
N/A

>  <Target> (604)
Lipase

>  <Form> (604)
free base

>  <CAS> (604)
1101854-58-3

>  <URL> (604)
http://selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (605)
1267

>  <Formula> (605)
C15H16O2

>  <MolWeight> (605)
228.28634

>  <Cat> (605)
S4051

>  <Name> (605)
Nabumetone

>  <Synonyms> (605)
BRL-14777

>  <Target> (605)
COX

>  <Form> (605)
free base

>  <CAS> (605)
42924-53-8

>  <URL> (605)
http://selleckchem.com/products/nabumetone.html

$$$$
Estradiol benzoate.cdx
csChFnd80/04192409502D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (606)
1284

>  <Formula> (606)
C25H28O3

>  <MolWeight> (606)
376.48802

>  <Cat> (606)
S4110

>  <Name> (606)
Estradiol Benzoate

>  <Synonyms> (606)
¦Â-Estradiol 3-benzoate

>  <Target> (606)
Estrogen/progestogen Receptor

>  <Form> (606)
free base

>  <CAS> (606)
50-50-0

>  <URL> (606)
http://selleckchem.com/products/estradiol-benzoate.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (607)
1286

>  <Formula> (607)
C16H14N2O3S

>  <MolWeight> (607)
314.35896

>  <Cat> (607)
S4049

>  <Name> (607)
Valdecoxib

>  <Synonyms> (607)
N/A

>  <Target> (607)
COX

>  <Form> (607)
free base

>  <CAS> (607)
181695-72-7

>  <URL> (607)
http://selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (608)
1287

>  <Formula> (608)
C22H19NO4

>  <MolWeight> (608)
361.39056

>  <Cat> (608)
S4047

>  <Name> (608)
Bisacodyl

>  <Synonyms> (608)
N/A

>  <Target> (608)
Others

>  <Form> (608)
free base

>  <CAS> (608)
603-50-9

>  <URL> (608)
http://selleckchem.com/products/bisacodyl.html

$$$$
Carbimazole.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (609)
1288

>  <Formula> (609)
C7H10N2O2S

>  <MolWeight> (609)
186.2315

>  <Cat> (609)
S4048

>  <Name> (609)
Carbimazole

>  <Synonyms> (609)
N/A

>  <Target> (609)
TSH Receptor

>  <Form> (609)
free base

>  <CAS> (609)
22232-54-8

>  <URL> (609)
http://selleckchem.com/products/carbimazole.html

$$$$
Estradiol cypionate.cdx
csChFnd80/04192409502D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (610)
1290

>  <Formula> (610)
C26H36O3

>  <MolWeight> (610)
396.56224

>  <Cat> (610)
S4046

>  <Name> (610)
Estradiol Cypionate

>  <Synonyms> (610)
N/A

>  <Target> (610)
Estrogen/progestogen Receptor

>  <Form> (610)
free base

>  <CAS> (610)
313-06-4

>  <URL> (610)
http://selleckchem.com/products/estradiol-cypionate.html

$$$$
Guanidine HCl.cdx
csChFnd80/04192409502D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (611)
1292

>  <Formula> (611)
CH6ClN3

>  <MolWeight> (611)
95.53144

>  <Cat> (611)
S4070

>  <Name> (611)
Guanidine HCl

>  <Synonyms> (611)
Aminoformamidine HCl

>  <Target> (611)
Others

>  <Form> (611)
Hydrochloride

>  <CAS> (611)
50-01-1

>  <URL> (611)
http://selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mequinol.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (612)
1294

>  <Formula> (612)
C7H8O2

>  <MolWeight> (612)
124.13722

>  <Cat> (612)
S4077

>  <Name> (612)
Mequinol

>  <Synonyms> (612)
N/A

>  <Target> (612)
Others

>  <Form> (612)
free base

>  <CAS> (612)
150-76-5

>  <URL> (612)
http://selleckchem.com/products/mequinol.html

$$$$
Ticagrelor.cdx
csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (613)
1301

>  <Formula> (613)
C23H28F2N6O4S

>  <MolWeight> (613)
522.5680264

>  <Cat> (613)
S4079

>  <Name> (613)
Ticagrelor

>  <Synonyms> (613)
AZD 6140, AR-C 126532XX

>  <Target> (613)
P2 Receptor

>  <Form> (613)
free base

>  <CAS> (613)
274693-27-5

>  <URL> (613)
http://selleckchem.com/products/ticagrelor.html

$$$$
Deoxyarbutin.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (614)
1308

>  <Formula> (614)
C11H14O3

>  <MolWeight> (614)
194.22706

>  <Cat> (614)
S4132

>  <Name> (614)
Deoxyarbutin

>  <Synonyms> (614)
D-arbutin,D-Arb

>  <Target> (614)
Tyrosinase

>  <Form> (614)
free base

>  <CAS> (614)
53936-56-4

>  <URL> (614)
http://selleckchem.com/products/deoxyarbutin.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/04192409502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (615)
1309

>  <Formula> (615)
C5H11Cl2N3

>  <MolWeight> (615)
184.06694

>  <Cat> (615)
S4118

>  <Name> (615)
Histamine 2HCl

>  <Synonyms> (615)
Ceplene

>  <Target> (615)
Histamine Receptor

>  <Form> (615)
Dihydrochloride

>  <CAS> (615)
56-92-8

>  <URL> (615)
http://selleckchem.com/products/histamine-2hcl.html

$$$$
Timolol Maleate.cdx
csChFnd80/04192409502D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    6.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   10.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   12.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (616)
1315

>  <Formula> (616)
C17H28N4O7S

>  <MolWeight> (616)
432.49182

>  <Cat> (616)
S4123

>  <Name> (616)
Timolol Maleate

>  <Synonyms> (616)
MK-950,(S)-Timolol Maleate

>  <Target> (616)
Adrenergic Receptor

>  <Form> (616)
Maleate

>  <CAS> (616)
26921-17-5

>  <URL> (616)
http://selleckchem.com/products/timolol-maleate.html

$$$$
Dinitolmide.cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (617)
1321

>  <Formula> (617)
C8H7N3O5

>  <MolWeight> (617)
225.15828

>  <Cat> (617)
S4141

>  <Name> (617)
Dinitolmide

>  <Synonyms> (617)
Zoalene

>  <Target> (617)
Parasite

>  <Form> (617)
free base

>  <CAS> (617)
148-01-6

>  <URL> (617)
http://selleckchem.com/products/dinitolmide-zoalene.html

$$$$
1-Hexadecanol.cdx
csChFnd80/04192409502D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (618)
1322

>  <Formula> (618)
C16H34O

>  <MolWeight> (618)
242.44056

>  <Cat> (618)
S4173

>  <Name> (618)
1-Hexadecanol

>  <Synonyms> (618)
N/A

>  <Target> (618)
Others

>  <Form> (618)
free base

>  <CAS> (618)
36653-82-4

>  <URL> (618)
http://selleckchem.com/products/1-hexadecanol.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (619)
1326

>  <Formula> (619)
C15H12ClNO2

>  <MolWeight> (619)
273.71428

>  <Cat> (619)
S4136

>  <Name> (619)
Carprofen

>  <Synonyms> (619)
N/A

>  <Target> (619)
COX

>  <Form> (619)
free base

>  <CAS> (619)
53716-49-7

>  <URL> (619)
http://selleckchem.com/products/carprofen.html

$$$$
Chlorpropamide.cdx
csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (620)
1328

>  <Formula> (620)
C10H13ClN2O3S

>  <MolWeight> (620)
276.73982

>  <Cat> (620)
S4166

>  <Name> (620)
Chlorpropamide

>  <Synonyms> (620)
N/A

>  <Target> (620)
ATPase

>  <Form> (620)
free base

>  <CAS> (620)
94-20-2

>  <URL> (620)
http://selleckchem.com/products/chlorpropamide.html

$$$$
Chlorzoxazone.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (621)
1330

>  <Formula> (621)
C7H4ClNO2

>  <MolWeight> (621)
169.56516

>  <Cat> (621)
S4155

>  <Name> (621)
Chlorzoxazone

>  <Synonyms> (621)
Chlorzoxazon,Paraflex

>  <Target> (621)
P450 (e.g. CYP17)

>  <Form> (621)
free base

>  <CAS> (621)
95-25-0

>  <URL> (621)
http://selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/04192409502D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (622)
1331

>  <Formula> (622)
C5H14ClNO

>  <MolWeight> (622)
139.62376

>  <Cat> (622)
S4171

>  <Name> (622)
Choline Chloride

>  <Synonyms> (622)
Hepacholine

>  <Target> (622)
AChR

>  <Form> (622)
Chloride

>  <CAS> (622)
67-48-1

>  <URL> (622)
http://selleckchem.com/products/choline-chloride.html

$$$$
Cinchophen.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
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 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (623)
1332

>  <Formula> (623)
C16H11NO2

>  <MolWeight> (623)
249.26404

>  <Cat> (623)
S4190

>  <Name> (623)
Cinchophen

>  <Synonyms> (623)
Cinconal

>  <Target> (623)
Others

>  <Form> (623)
free base

>  <CAS> (623)
132-60-5

>  <URL> (623)
http://selleckchem.com/products/cinchophen.html

$$$$
Clofazimine.cdx
csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (624)
1334

>  <Formula> (624)
C27H22Cl2N4

>  <MolWeight> (624)
473.39638

>  <Cat> (624)
S4107

>  <Name> (624)
Clofazimine

>  <Synonyms> (624)
NSC-141046

>  <Target> (624)
Antineoplastic and Immunosuppressive Antibiotics,Dyes,Phospholipase (e.g. PLA)

>  <Form> (624)
free base

>  <CAS> (624)
2030-63-9

>  <URL> (624)
http://selleckchem.com/products/clofazimine.html

$$$$
Coumarin.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (625)
1338

>  <Formula> (625)
C9H6O2

>  <MolWeight> (625)
146.14274

>  <Cat> (625)
S4170

>  <Name> (625)
Coumarin

>  <Synonyms> (625)
N/A

>  <Target> (625)
Immunology & Inflammation related

>  <Form> (625)
free base

>  <CAS> (625)
91-64-5

>  <URL> (625)
http://selleckchem.com/products/coumarin.html

$$$$
Cyclandelate.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0453    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
>  <Mol_ID> (626)
1339

>  <Formula> (626)
C17H24O3

>  <MolWeight> (626)
276.37066

>  <Cat> (626)
S4189

>  <Name> (626)
Cyclandelate

>  <Synonyms> (626)
BS 572,3,5,5-Trimethylcyclohexyl mandelate

>  <Target> (626)
Acyltransferase,Transferase

>  <Form> (626)
free base

>  <CAS> (626)
456-59-7

>  <URL> (626)
http://selleckchem.com/products/cyclandelate.html

$$$$
Cyromazine.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (627)
1340

>  <Formula> (627)
C6H10N6

>  <MolWeight> (627)
166.1838

>  <Cat> (627)
S4167

>  <Name> (627)
Cyromazine

>  <Synonyms> (627)
Cyromazin,CGA-72662

>  <Target> (627)
Parasite

>  <Form> (627)
free base

>  <CAS> (627)
66215-27-8

>  <URL> (627)
http://selleckchem.com/products/cyromazine.html

$$$$
Dexlansoprazole.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  8  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (628)
1341

>  <Formula> (628)
C16H14F3N3O2S

>  <MolWeight> (628)
369.3614696

>  <Cat> (628)
S4099

>  <Name> (628)
Dexlansoprazole

>  <Synonyms> (628)
T 168390, TAK 390,(R)-Lansoprazole

>  <Target> (628)
ATPase,Proton Pump

>  <Form> (628)
free base

>  <CAS> (628)
138530-94-6

>  <URL> (628)
http://selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (629)
1342

>  <Formula> (629)
C11H14N4O4

>  <MolWeight> (629)
266.25326

>  <Cat> (629)
S4164

>  <Name> (629)
Doxofylline

>  <Synonyms> (629)
Doxophylline

>  <Target> (629)
PDE

>  <Form> (629)
free base

>  <CAS> (629)
69975-86-6

>  <URL> (629)
http://selleckchem.com/products/doxofylline.html

$$$$
isovaleramide.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (630)
1345

>  <Formula> (630)
C5H11NO

>  <MolWeight> (630)
101.14694

>  <Cat> (630)
S4116

>  <Name> (630)
Isovaleramide

>  <Synonyms> (630)
3-Methylbutanamide

>  <Target> (630)
Dehydrogenase

>  <Form> (630)
free base

>  <CAS> (630)
541-46-8

>  <URL> (630)
http://selleckchem.com/products/isovaleramide.html

$$$$
Salicylanilide.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (631)
1350

>  <Formula> (631)
C13H11NO2

>  <MolWeight> (631)
213.23194

>  <Cat> (631)
S4187

>  <Name> (631)
Salicylanilide

>  <Synonyms> (631)
WR10019,2-Hydroxybenzanilide

>  <Target> (631)
Fungal,Integrase,Reverse Transcriptase

>  <Form> (631)
free base

>  <CAS> (631)
87-17-2

>  <URL> (631)
http://selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (632)
1351

>  <Formula> (632)
C14H10O5

>  <MolWeight> (632)
258.2262

>  <Cat> (632)
S4188

>  <Name> (632)
Sasapyrine

>  <Synonyms> (632)
NSC-49171,Salsalate

>  <Target> (632)
Immunology & Inflammation related

>  <Form> (632)
free base

>  <CAS> (632)
552-94-3

>  <URL> (632)
http://selleckchem.com/products/sasapyrine.html

$$$$
tiratricol.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (633)
1353

>  <Formula> (633)
C14H9I3O4

>  <MolWeight> (633)
621.93227

>  <Cat> (633)
S4185

>  <Name> (633)
Tiratricol

>  <Synonyms> (633)
triiodothyroacetic acid

>  <Target> (633)
THR

>  <Form> (633)
free base

>  <CAS> (633)
51-24-1

>  <URL> (633)
http://selleckchem.com/products/tiratricol.html

$$$$
Uracil.cdx
csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (634)
1356

>  <Formula> (634)
C4H4N2O2

>  <MolWeight> (634)
112.08676

>  <Cat> (634)
S4177

>  <Name> (634)
Uracil

>  <Synonyms> (634)
N/A

>  <Target> (634)
Others

>  <Form> (634)
free base

>  <CAS> (634)
66-22-8

>  <URL> (634)
http://selleckchem.com/products/uracil.html

$$$$
Azaguanine-8.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (635)
1360

>  <Formula> (635)
C4H4N6O

>  <MolWeight> (635)
152.11416

>  <Cat> (635)
S4194

>  <Name> (635)
Azaguanine-8

>  <Synonyms> (635)
NSC-749, SF-337, SK 1150

>  <Target> (635)
DNA/RNA Synthesis

>  <Form> (635)
free base

>  <CAS> (635)
134-58-7

>  <URL> (635)
http://selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/04192409502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (636)
1362

>  <Formula> (636)
C12H8O4

>  <MolWeight> (636)
216.18952

>  <Cat> (636)
S4239

>  <Name> (636)
Bergapten

>  <Synonyms> (636)
N/A

>  <Target> (636)
DNA/RNA Synthesis

>  <Form> (636)
free base

>  <CAS> (636)
484-20-8

>  <URL> (636)
http://selleckchem.com/products/bergapten.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (637)
1365

>  <Formula> (637)
C23H32O4

>  <MolWeight> (637)
372.49778

>  <Cat> (637)
S4243

>  <Name> (637)
Deoxycorticosterone acetate

>  <Synonyms> (637)
11-Deoxycorticosterone acetate, DOC acetate, Cortexone acetate

>  <Target> (637)
Adrenergic Receptor

>  <Form> (637)
free base

>  <CAS> (637)
56-47-3

>  <URL> (637)
http://selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/04192409502D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (638)
1372

>  <Formula> (638)
C26H30ClN3O6

>  <MolWeight> (638)
515.9859

>  <Cat> (638)
S4181

>  <Name> (638)
Nicardipine HCl

>  <Synonyms> (638)
RS-69216,YC-93

>  <Target> (638)
ADC Cytotoxin,Calcium Channel

>  <Form> (638)
Hydrochloride

>  <CAS> (638)
54527-84-3

>  <URL> (638)
http://selleckchem.com/products/nicardipine-hcl.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (639)
1374

>  <Formula> (639)
C10H13ClN2O

>  <MolWeight> (639)
212.67602

>  <Cat> (639)
S4244

>  <Name> (639)
Serotonin HCl

>  <Synonyms> (639)
5-HT HCl

>  <Target> (639)
5-HT Receptor

>  <Form> (639)
Hydrochloride

>  <CAS> (639)
153-98-0

>  <URL> (639)
http://selleckchem.com/products/serotonin-hcl.html

$$$$
sucralose.cdx
csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
 12 16  1  1  0  0  0
 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
  8 18  1  6  0  0  0
 11 19  1  6  0  0  0
  3 20  1  6  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (640)
1375

>  <Formula> (640)
C12H19Cl3O8

>  <MolWeight> (640)
397.63346

>  <Cat> (640)
S4214

>  <Name> (640)
Sucralose

>  <Synonyms> (640)
E955,Trichloro Sucrose

>  <Target> (640)
Others

>  <Form> (640)
free base

>  <CAS> (640)
56038-13-2

>  <URL> (640)
http://selleckchem.com/products/sucralose.html

$$$$
Diminazene aceturate.cdx
csChFnd80/04192409502D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (641)
1381

>  <Formula> (641)
C22H29N9O6

>  <MolWeight> (641)
515.52236

>  <Cat> (641)
S4104

>  <Name> (641)
Diminazene Aceturate

>  <Synonyms> (641)
Diminazene diaceturate

>  <Target> (641)
ACE,Parasite

>  <Form> (641)
Aceturate

>  <CAS> (641)
908-54-3

>  <URL> (641)
http://selleckchem.com/products/diminazene-aceturate.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/04192409502D

 35 36  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
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 13  9  1  0  0  0  0
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  7 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (642)
1383

>  <Formula> (642)
C24H28N2O7S2

>  <MolWeight> (642)
520.61832

>  <Cat> (642)
S4102

>  <Name> (642)
Eprosartan Mesylate

>  <Synonyms> (642)
SKF-108566J

>  <Target> (642)
Angiotensin Receptor

>  <Form> (642)
Mesylate

>  <CAS> (642)
144143-96-4

>  <URL> (642)
http://selleckchem.com/products/eprosartan-mesylate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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   12.3709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (643)
1385

>  <Formula> (643)
C15H21ClN2O2

>  <MolWeight> (643)
296.79244

>  <Cat> (643)
S4090

>  <Name> (643)
Fenspiride HCl

>  <Synonyms> (643)
Decaspiride

>  <Target> (643)
PDE

>  <Form> (643)
Hydrochloride

>  <CAS> (643)
5053-08-7

>  <URL> (643)
http://selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (644)
1386

>  <Formula> (644)
C22H28F2O5

>  <MolWeight> (644)
410.4515264

>  <Cat> (644)
S4088

>  <Name> (644)
Flumethasone

>  <Synonyms> (644)
RS-2177, NSC-54702,Flumetasone

>  <Target> (644)
Glucocorticoid Receptor

>  <Form> (644)
free base

>  <CAS> (644)
2135-17-3

>  <URL> (644)
http://selleckchem.com/products/flumethasone.html

$$$$
halobetasol propionate .cdx
csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (645)
1388

>  <Formula> (645)
C25H31ClF2O5

>  <MolWeight> (645)
484.9604464

>  <Cat> (645)
S4089

>  <Name> (645)
Halobetasol Propionate

>  <Synonyms> (645)
BMY-30056, CGP-14458,Ulobetasol propionate

>  <Target> (645)
Phospholipase (e.g. PLA)

>  <Form> (645)
free base

>  <CAS> (645)
66852-54-8

>  <URL> (645)
http://selleckchem.com/products/halobetasol-propionate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/04192409502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (646)
1390

>  <Formula> (646)
C18H30ClNO3

>  <MolWeight> (646)
343.8887

>  <Cat> (646)
S4085

>  <Name> (646)
Levobetaxolol HCl

>  <Synonyms> (646)
AL 1577A,(S)-Betaxolol hydrochloride

>  <Target> (646)
Adrenergic Receptor

>  <Form> (646)
Hydrochloride

>  <CAS> (646)
116209-55-3

>  <URL> (646)
http://selleckchem.com/products/levobetaxolol-hcl.html

$$$$
Vitamin A acetate.cdx
csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (647)
1395

>  <Formula> (647)
C22H32O2

>  <MolWeight> (647)
328.48828

>  <Cat> (647)
S4083

>  <Name> (647)
Vitamin A Acetate

>  <Synonyms> (647)
Retinyl (Retinol) Acetate

>  <Target> (647)
Vitamin

>  <Form> (647)
free base

>  <CAS> (647)
127-47-9

>  <URL> (647)
http://selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1396

>  <Formula> (648)
C10H21NO7

>  <MolWeight> (648)
267.27624

>  <Cat> (648)
S4101

>  <Name> (648)
Voglibose

>  <Synonyms> (648)
AO 128

>  <Target> (648)
Carbohydrate Metabolism

>  <Form> (648)
free base

>  <CAS> (648)
83480-29-9

>  <URL> (648)
http://selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (649)
1398

>  <Formula> (649)
C17H12Br2O3

>  <MolWeight> (649)
424.08338

>  <Cat> (649)
S4221

>  <Name> (649)
Benzbromarone

>  <Synonyms> (649)
Desuric

>  <Target> (649)
P450 (e.g. CYP17)

>  <Form> (649)
free base

>  <CAS> (649)
3562-84-3

>  <URL> (649)
http://selleckchem.com/products/benzbromarone.html

$$$$
Benzoic acid .cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (650)
1401

>  <Formula> (650)
C7H6O2

>  <MolWeight> (650)
122.12134

>  <Cat> (650)
S4161

>  <Name> (650)
Benzoic Acid

>  <Synonyms> (650)
FEMA 2131

>  <Target> (650)
Others

>  <Form> (650)
free base

>  <CAS> (650)
65-85-0

>  <URL> (650)
http://selleckchem.com/products/benzoic-acid.html

$$$$
Bezafibrate .cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (651)
1403

>  <Formula> (651)
C19H20ClNO4

>  <MolWeight> (651)
361.8194

>  <Cat> (651)
S4159

>  <Name> (651)
Bezafibrate

>  <Synonyms> (651)
BM 15075

>  <Target> (651)
PPAR

>  <Form> (651)
free base

>  <CAS> (651)
41859-67-0

>  <URL> (651)
http://selleckchem.com/products/bezafibrate.html

$$$$
Clofibric acid.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (652)
1406

>  <Formula> (652)
C10H11ClO3

>  <MolWeight> (652)
214.64554

>  <Cat> (652)
S4207

>  <Name> (652)
Clofibric Acid

>  <Synonyms> (652)
Chlorofibrinic acid

>  <Target> (652)
PPAR

>  <Form> (652)
free base

>  <CAS> (652)
882-09-7

>  <URL> (652)
http://selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/04192409502D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (653)
1407

>  <Formula> (653)
C2H8ClNS

>  <MolWeight> (653)
113.60962

>  <Cat> (653)
S4206

>  <Name> (653)
Cysteamine HCl

>  <Synonyms> (653)
Mercaptamine

>  <Target> (653)
Antioxidant

>  <Form> (653)
Hydrochloride

>  <CAS> (653)
156-57-0

>  <URL> (653)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (654)
1409

>  <Formula> (654)
C4H10O4

>  <MolWeight> (654)
122.1198

>  <Cat> (654)
S4224

>  <Name> (654)
Erythritol

>  <Synonyms> (654)
meso-Erythritol

>  <Target> (654)
Others

>  <Form> (654)
free base

>  <CAS> (654)
149-32-6

>  <URL> (654)
http://selleckchem.com/products/erythritol.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/04192409502D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5753    3.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    5.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4505    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    5.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3422    4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621    6.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    8.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247    4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    6.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    2.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (655)
1411

>  <Formula> (655)
C24H31FO5

>  <MolWeight> (655)
418.4983432

>  <Cat> (655)
S4228

>  <Name> (655)
Fluorometholone Acetate

>  <Synonyms> (655)
NSC 47438,Oxylone acetate

>  <Target> (655)
Glucocorticoid Receptor

>  <Form> (655)
free base

>  <CAS> (655)
3801-06-7

>  <URL> (655)
http://selleckchem.com/products/fluorometholone-acetate.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (656)
1413

>  <Formula> (656)
C15H11I3NNaO4

>  <MolWeight> (656)
672.95532

>  <Cat> (656)
S4217

>  <Name> (656)
Liothyronine Sodium

>  <Synonyms> (656)
Cytomel

>  <Target> (656)
THR

>  <Form> (656)
sodium

>  <CAS> (656)
55-06-1

>  <URL> (656)
http://selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (657)
1414

>  <Formula> (657)
C23H34O5

>  <MolWeight> (657)
390.51306

>  <Cat> (657)
S4223

>  <Name> (657)
Mevastatin

>  <Synonyms> (657)
ML-236B,Compactin

>  <Target> (657)
HMG-CoA Reductase

>  <Form> (657)
free base

>  <CAS> (657)
73573-88-3

>  <URL> (657)
http://selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (658)
1415

>  <Formula> (658)
C11H18ClNO

>  <MolWeight> (658)
215.71972

>  <Cat> (658)
S4225

>  <Name> (658)
Mexiletine HCl

>  <Synonyms> (658)
KO1173,Mexitil

>  <Target> (658)
Sodium Channel

>  <Form> (658)
Hydrochloride

>  <CAS> (658)
5370-01-4

>  <URL> (658)
http://selleckchem.com/products/mexiletine-hcl.html

$$$$
Oxaprozin.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (659)
1418

>  <Formula> (659)
C18H15NO3

>  <MolWeight> (659)
293.3166

>  <Cat> (659)
S4230

>  <Name> (659)
Oxaprozin

>  <Synonyms> (659)
WY-21743,nsc 310839

>  <Target> (659)
COX

>  <Form> (659)
free base

>  <CAS> (659)
21256-18-8

>  <URL> (659)
http://selleckchem.com/products/oxaprozin.html

$$$$
Flopropione.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (660)
1427

>  <Formula> (660)
C9H10O4

>  <MolWeight> (660)
182.1733

>  <Cat> (660)
S4249

>  <Name> (660)
Flopropione

>  <Synonyms> (660)
N/A

>  <Target> (660)
5-HT Receptor

>  <Form> (660)
free base

>  <CAS> (660)
2295-58-1

>  <URL> (660)
http://selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (661)
1428

>  <Formula> (661)
C9H12ClNR

>  <MolWeight> (661)
169.65128

>  <Cat> (661)
S4246

>  <Name> (661)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (661)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (661)
MAO

>  <Form> (661)
Hydrochloride

>  <CAS> (661)
1986-47-6

>  <URL> (661)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (662)
1433

>  <Formula> (662)
C21H27Cl2N3

>  <MolWeight> (662)
392.36518

>  <Cat> (662)
S1245

>  <Name> (662)
Latrepirdine 2HCl

>  <Synonyms> (662)
N/A

>  <Target> (662)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (662)
Dihydrochloride

>  <CAS> (662)
97657-92-6

>  <URL> (662)
http://selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/04192409502D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1532    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8286    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (663)
1434

>  <Formula> (663)
C32H38N2O5

>  <MolWeight> (663)
530.65452

>  <Cat> (663)
S2167

>  <Name> (663)
Bazedoxifene (TSE-424) acetate

>  <Synonyms> (663)
WAY-140424,TSE-424 acetate

>  <Target> (663)
Estrogen/progestogen Receptor

>  <Form> (663)
Acetate

>  <CAS> (663)
198481-33-3

>  <URL> (663)
http://selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Aloe-emodin.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (664)
1435

>  <Formula> (664)
C15H10O5

>  <MolWeight> (664)
270.2369

>  <Cat> (664)
S2259

>  <Name> (664)
Aloe-emodin

>  <Synonyms> (664)
NSC 38628, Rhabarberone

>  <Target> (664)
IFN

>  <Form> (664)
free base

>  <CAS> (664)
481-72-1

>  <URL> (664)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 10 25  2  0  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (665)
1436

>  <Formula> (665)
C21H20O9

>  <MolWeight> (665)
416.3781

>  <Cat> (665)
S2289

>  <Name> (665)
Daidzin

>  <Synonyms> (665)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (665)
Dehydrogenase

>  <Form> (665)
Free Base

>  <CAS> (665)
552-66-9

>  <URL> (665)
http://selleckchem.com/products/Daidzin.html

$$$$
untitled.cdx
csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4421    3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 16  9  1  0  0  0  0
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 17 21  1  0  0  0  0
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  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (666)
1440

>  <Formula> (666)
C13H16N6O4

>  <MolWeight> (666)
320.30394

>  <Cat> (666)
S1117

>  <Name> (666)
Triciribine (NSC 154020)

>  <Synonyms> (666)
VD-0002, vqd-002, API-2, TCN

>  <Target> (666)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (666)
free base

>  <CAS> (666)
35943-35-2

>  <URL> (666)
http://selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/04192409502D

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   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (667)
1441

>  <Formula> (667)
C23H32Cl3N3O

>  <MolWeight> (667)
472.87868

>  <Cat> (667)
S4255

>  <Name> (667)
Quinacrine 2HCl

>  <Synonyms> (667)
Quinacrine dihydrochloride

>  <Target> (667)
Phospholipase (e.g. PLA)

>  <Form> (667)
Dihydrochloride

>  <CAS> (667)
69-05-6

>  <URL> (667)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (668)
1442

>  <Formula> (668)
C8H7NO2S

>  <MolWeight> (668)
181.21168

>  <Cat> (668)
S2930

>  <Name> (668)
Pifithrin-¦Ì

>  <Synonyms> (668)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (668)
Autophagy,HSP (HSP90),p53

>  <Form> (668)
free base

>  <CAS> (668)
64984-31-2

>  <URL> (668)
http://selleckchem.com/products/pifithrin-u.html

$$$$
Nisoldipine.cdx
csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.5078    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4354    3.2273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4354    4.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478    2.5273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9204    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (669)
1450

>  <Formula> (669)
C20H24N2O6

>  <MolWeight> (669)
388.41436

>  <Cat> (669)
S1748

>  <Name> (669)
Nisoldipine

>  <Synonyms> (669)
BAY K 5552

>  <Target> (669)
Calcium Channel

>  <Form> (669)
free base

>  <CAS> (669)
63675-72-9

>  <URL> (669)
http://selleckchem.com/products/Nisoldipine(Sular).html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    5.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 14 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (670)
1451

>  <Formula> (670)
C21H28O5

>  <MolWeight> (670)
360.44402

>  <Cat> (670)
S1737

>  <Name> (670)
Prednisolone (NSC-9900)

>  <Synonyms> (670)
NSC-9900

>  <Target> (670)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (670)
Free Base

>  <CAS> (670)
50-24-8

>  <URL> (670)
http://selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifabutin.cdx
csChFnd80/04192409502D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5812    6.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6195    7.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4118    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1118    9.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4118   10.2358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   10.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118    9.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1094   11.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5094   11.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2069   12.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2069   10.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6124    7.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    7.8109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6507    6.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5460    8.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 20  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 25  1  0  0  0  0
 40 43  2  0  0  0  0
 41 18  1  0  0  0  0
 41 44  1  1  0  0  0
 13 45  2  0  0  0  0
 23 46  2  0  0  0  0
 26 47  1  0  0  0  0
  7 48  1  1  0  0  0
  6 49  1  1  0  0  0
  3 50  1  1  0  0  0
  8 51  1  6  0  0  0
  4 52  1  6  0  0  0
 12 53  1  0  0  0  0
  2 54  1  6  0  0  0
  1 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
  5 59  1  6  0  0  0
 59 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
>  <Mol_ID> (671)
1452

>  <Formula> (671)
C46H62N4O11

>  <MolWeight> (671)
847.00468

>  <Cat> (671)
S1741

>  <Name> (671)
Rifabutin (LM427)

>  <Synonyms> (671)
LM427, Ansamycin

>  <Target> (671)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (671)
free base

>  <CAS> (671)
72559-06-9

>  <URL> (671)
http://selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
spironolactone.cdx
csChFnd80/04192409502D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9334    7.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    8.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    8.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9081    7.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    9.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (672)
1455

>  <Formula> (672)
C24H32O4S

>  <MolWeight> (672)
416.57348

>  <Cat> (672)
S4054

>  <Name> (672)
Spironolactone

>  <Synonyms> (672)
N/A

>  <Target> (672)
Androgen Receptor

>  <Form> (672)
free base

>  <CAS> (672)
52-01-7

>  <URL> (672)
http://selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (673)
1456

>  <Formula> (673)
C15H12O7

>  <MolWeight> (673)
304.25158

>  <Cat> (673)
S2366

>  <Name> (673)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (673)
N/A

>  <Target> (673)
VEGFR

>  <Form> (673)
free base

>  <CAS> (673)
480-18-2

>  <URL> (673)
http://selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/04192409502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (674)
1459

>  <Formula> (674)
C15H16BrN5O6

>  <MolWeight> (674)
442.22144

>  <Cat> (674)
S4266

>  <Name> (674)
Brimonidine Tartrate

>  <Synonyms> (674)
UK 1434 Tartrate

>  <Target> (674)
Adrenergic Receptor

>  <Form> (674)
Tartrate

>  <CAS> (674)
70359-46-5

>  <URL> (674)
http://selleckchem.com/products/brimonidine-tartrate.html

$$$$
Diacerein.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (675)
1461

>  <Formula> (675)
C19H12O8

>  <MolWeight> (675)
368.29378

>  <Cat> (675)
S4267

>  <Name> (675)
Diacerein

>  <Synonyms> (675)
N/A

>  <Target> (675)
Interleukins

>  <Form> (675)
free base

>  <CAS> (675)
13739-02-1

>  <URL> (675)
http://selleckchem.com/products/diacerein.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/04192409502D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (676)
1464

>  <Formula> (676)
C20H22NNaO4

>  <MolWeight> (676)
363.38275

>  <Cat> (676)
S4263

>  <Name> (676)
Efaproxiral Sodium

>  <Synonyms> (676)
RSR13 Sodium

>  <Target> (676)
ROS

>  <Form> (676)
Sodium salt

>  <CAS> (676)
170787-99-2

>  <URL> (676)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
Etofibrate.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (677)
1465

>  <Formula> (677)
C18H18ClNO5

>  <MolWeight> (677)
363.79222

>  <Cat> (677)
S4264

>  <Name> (677)
Etofibrate

>  <Synonyms> (677)
N/A

>  <Target> (677)
Others

>  <Form> (677)
free base

>  <CAS> (677)
31637-97-5

>  <URL> (677)
http://selleckchem.com/products/etofibrate.html

$$$$
Flufenamic acid.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (678)
1466

>  <Formula> (678)
C14H10F3NO2

>  <MolWeight> (678)
281.2299096

>  <Cat> (678)
S4268

>  <Name> (678)
Flufenamic acid

>  <Synonyms> (678)
N/A

>  <Target> (678)
Immunology & Inflammation related

>  <Form> (678)
free base

>  <CAS> (678)
530-78-9

>  <URL> (678)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Tamibarotene.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (679)
1469

>  <Formula> (679)
C22H25NO3

>  <MolWeight> (679)
351.4388

>  <Cat> (679)
S4260

>  <Name> (679)
Tamibarotene

>  <Synonyms> (679)
Am 80

>  <Target> (679)
Retinoid Receptor

>  <Form> (679)
free base

>  <CAS> (679)
94497-51-5

>  <URL> (679)
http://selleckchem.com/products/tamibarotene.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/04192409502D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7782    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0247    9.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4765    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    3.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5260    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (680)
1471

>  <Formula> (680)
C36H53N7O6

>  <MolWeight> (680)
679.84932

>  <Cat> (680)
S1538

>  <Name> (680)
Telaprevir (VX-950)

>  <Synonyms> (680)
LY-570310, MP-424,VX-950

>  <Target> (680)
COVID-19,HCV Protease

>  <Form> (680)
free base

>  <CAS> (680)
402957-28-2

>  <URL> (680)
http://selleckchem.com/products/Telaprevir(VX-950).html

$$$$
TTNPB.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (681)
1472

>  <Formula> (681)
C24H28O2

>  <MolWeight> (681)
348.47792

>  <Cat> (681)
S4627

>  <Name> (681)
TTNPB (Arotinoid Acid)

>  <Synonyms> (681)
Ro 13-7410, AGN-191183

>  <Target> (681)
Retinoid Receptor

>  <Form> (681)
free base

>  <CAS> (681)
71441-28-6

>  <URL> (681)
http://selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
Doxycycline hyclate.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (682)
1473

>  <Formula> (682)
C46H58Cl2N4O18

>  <MolWeight> (682)
1025.87472

>  <Cat> (682)
S4163

>  <Name> (682)
Doxycycline Hyclate (WC2031)

>  <Synonyms> (682)
Doxycycline hydrochloride hemiethanolate hemihydrate

>  <Target> (682)
Antineoplastic and Immunosuppressive Antibiotics,MMP

>  <Form> (682)
hyclate

>  <CAS> (682)
24390-14-5

>  <URL> (682)
http://selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (683)
1474

>  <Formula> (683)
C36H35ClF3N7O6

>  <MolWeight> (683)
754.1546096

>  <Cat> (683)
S2173

>  <Name> (683)
Telotristat Etiprate (LX 1606 Hippurate)

>  <Synonyms> (683)
N/A

>  <Target> (683)
Hydroxylase

>  <Form> (683)
Hippuric acid

>  <CAS> (683)
1137608-69-5

>  <URL> (683)
http://selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/04192409502D

 33 33  0  0  0  0  0  0  0  0999 V2000
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    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
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 20 25  2  0  0  0  0
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 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (684)
1476

>  <Formula> (684)
C25H35ClN4O2S

>  <MolWeight> (684)
491.089

>  <Cat> (684)
S4900

>  <Name> (684)
Tenovin-6

>  <Synonyms> (684)
N/A

>  <Target> (684)
Dehydrogenase,p53,Sirtuin

>  <Form> (684)
free base

>  <CAS> (684)
1011557-82-6

>  <URL> (684)
http://selleckchem.com/products/tenovin-6.html

$$$$
Tenatoprazole.cdx
csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (685)
1480

>  <Formula> (685)
C16H18N4O3S

>  <MolWeight> (685)
346.40412

>  <Cat> (685)
S4212

>  <Name> (685)
Tenatoprazole

>  <Synonyms> (685)
TU-199,STU-Na

>  <Target> (685)
ATPase,Proton Pump

>  <Form> (685)
free base

>  <CAS> (685)
113712-98-4

>  <URL> (685)
http://selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  2  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
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 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (686)
1481

>  <Formula> (686)
C19H20F3IN2O5S

>  <MolWeight> (686)
572.3371796

>  <Cat> (686)
S1089

>  <Name> (686)
Refametinib (RDEA119)

>  <Synonyms> (686)
Bay 86-9766

>  <Target> (686)
MEK

>  <Form> (686)
free base

>  <CAS> (686)
923032-37-5

>  <URL> (686)
http://selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (687)
1482

>  <Formula> (687)
C12H17Cl2NO3

>  <MolWeight> (687)
294.17428

>  <Cat> (687)
S4280

>  <Name> (687)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (687)
Centrophenoxine

>  <Target> (687)
Transferase

>  <Form> (687)
Hydrochloride

>  <CAS> (687)
3685-84-5

>  <URL> (687)
http://selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (688)
1483

>  <Formula> (688)
C24H23ClO2

>  <MolWeight> (688)
378.89122

>  <Cat> (688)
S4285

>  <Name> (688)
Ospemifene

>  <Synonyms> (688)
FC-1271a

>  <Target> (688)
Estrogen/progestogen Receptor

>  <Form> (688)
free base

>  <CAS> (688)
128607-22-7

>  <URL> (688)
http://selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/04192409502D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (689)
1484

>  <Formula> (689)
C33H49N3O7S2

>  <MolWeight> (689)
663.88806

>  <Cat> (689)
S4282

>  <Name> (689)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (689)
Viracept, AG1343

>  <Target> (689)
COVID-19,HIV Protease

>  <Form> (689)
Mesylate

>  <CAS> (689)
159989-65-8

>  <URL> (689)
http://selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (690)
1486

>  <Formula> (690)
C16H25ClN2O3

>  <MolWeight> (690)
328.8343

>  <Cat> (690)
S4278

>  <Name> (690)
Carteolol HCl

>  <Synonyms> (690)
Carteolol hydrochloride,OPC-1085 hydrochloride

>  <Target> (690)
Adrenergic Receptor

>  <Form> (690)
Hydrochloride

>  <CAS> (690)
51781-21-6

>  <URL> (690)
http://selleckchem.com/products/carteolol-hci.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253    3.1294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  1  0  0  0
  6 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  2  0  0  0  0
 11 23  1  0  0  0  0
 15 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (691)
1487

>  <Formula> (691)
C21H22Cl2N2O8

>  <MolWeight> (691)
501.31398

>  <Cat> (691)
S4279

>  <Name> (691)
Demeclocycline HCl

>  <Synonyms> (691)
Demeclocycline hydrochloride

>  <Target> (691)
Antibiotics,Bacterial

>  <Form> (691)
Hydrochloride

>  <CAS> (691)
64-73-3

>  <URL> (691)
http://selleckchem.com/products/demeclocycline-hci.html

$$$$
Dicoumarol.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    4.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246    1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (692)
1496

>  <Formula> (692)
C19H12O6

>  <MolWeight> (692)
336.29498

>  <Cat> (692)
S4299

>  <Name> (692)
Dicoumarol

>  <Synonyms> (692)
Dicumarol

>  <Target> (692)
PDHK

>  <Form> (692)
free base

>  <CAS> (692)
66-76-2

>  <URL> (692)
http://selleckchem.com/products/dicoumarol.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (693)
1499

>  <Formula> (693)
C14H10Cl2NNaO2

>  <MolWeight> (693)
318.13047

>  <Cat> (693)
S4295

>  <Name> (693)
Meclofenamate Sodium

>  <Synonyms> (693)
CI 583

>  <Target> (693)
COX,FTO

>  <Form> (693)
Sodium Salt

>  <CAS> (693)
6385-02-0

>  <URL> (693)
http://selleckchem.com/products/meclofenamate-sodium.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/04192409502D

 86 85  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3452    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7701    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9826    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4074    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701   11.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950   11.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    7.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9826   11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074   11.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3423   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7472   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7811    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7811    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2060    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4184    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6308    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8433    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0557    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2682    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4806    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6930    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9055    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1179    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3303    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5428    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2060    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6308    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8433    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2682    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4806    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3303    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4184    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0557    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4806    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4155    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8203    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5645    5.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7811    6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3520    6.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5645    4.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9935    5.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2060    6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4184    5.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2060    7.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (694)
1501

>  <Formula> (694)
C64H110N6O16

>  <MolWeight> (694)
1219.5888

>  <Cat> (694)
S2199

>  <Name> (694)
Aliskiren Hemifumarate

>  <Synonyms> (694)
CGP 60536 hemifumarate, CGP60536B hemifumarate, SPP 100 hemifumarate

>  <Target> (694)
RAAS

>  <Form> (694)
fumarate salt

>  <CAS> (694)
173334-58-2

>  <URL> (694)
http://selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (695)
1507

>  <Formula> (695)
C22H26ClF2NO4

>  <MolWeight> (695)
441.8959464

>  <Cat> (695)
S1549

>  <Name> (695)
Nebivolol hydrochloride (R-65824)

>  <Synonyms> (695)
R-65824 hydrochloride

>  <Target> (695)
Adrenergic Receptor

>  <Form> (695)
Hydrochloride

>  <CAS> (695)
152520-56-4

>  <URL> (695)
http://selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/04192409502D

 58 61  0  0  0  0  0  0  0  0999 V2000
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 40 35  1  0  0  0  0
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 49 50  1  0  0  0  0
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M  END
>  <Mol_ID> (696)
1508

>  <Formula> (696)
C44H69NO12

>  <MolWeight> (696)
804.01816

>  <Cat> (696)
S5003

>  <Name> (696)
Tacrolimus (FK506)

>  <Synonyms> (696)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (696)
Autophagy,FKBP,phosphatase

>  <Form> (696)
free base

>  <CAS> (696)
104987-11-3

>  <URL> (696)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/04192409502D

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    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (697)
1509

>  <Formula> (697)
C44H54CaF2N6O12S2

>  <MolWeight> (697)
1001.1373664

>  <Cat> (697)
S2169

>  <Name> (697)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (697)
ZD4522 calcium

>  <Target> (697)
COVID-19,HMG-CoA Reductase

>  <Form> (697)
Calcium salt

>  <CAS> (697)
147098-20-2

>  <URL> (697)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (698)
1511

>  <Formula> (698)
C56H87NO16

>  <MolWeight> (698)
1030.28708

>  <Cat> (698)
S1044

>  <Name> (698)
Temsirolimus (CCI-779)

>  <Synonyms> (698)
NSC 683864,CCI-779

>  <Target> (698)
Apoptosis related,Autophagy,mTOR

>  <Form> (698)
free base

>  <CAS> (698)
162635-04-3

>  <URL> (698)
http://selleckchem.com/products/Temsirolimus.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/04192409502D

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  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (699)
1517

>  <Formula> (699)
C14H16ClF2N3S

>  <MolWeight> (699)
331.8117464

>  <Cat> (699)
S4926

>  <Name> (699)
(R)-Nepicastat HCl

>  <Synonyms> (699)
RS-25560-198 HCl

>  <Target> (699)
Hydroxylase

>  <Form> (699)
Hydrochloride

>  <CAS> (699)
195881-94-8

>  <URL> (699)
http://selleckchem.com/products/r-nepicastat-hcl.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1129    2.3768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (700)
1519

>  <Formula> (700)
C18H29ClN2O

>  <MolWeight> (700)
324.88866

>  <Cat> (700)
S4061

>  <Name> (700)
Levobupivacaine HCl

>  <Synonyms> (700)
(S)-(-)-Bupivacaine HCl

>  <Target> (700)
Sodium Channel

>  <Form> (700)
Hydrochloride

>  <CAS> (700)
27262-48-2

>  <URL> (700)
http://selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
ACILAC (lactulose).cdx
csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5647    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5  7  1  6  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  1  0  0  0
  1 11  1  6  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 15 20  1  1  0  0  0
 13 21  1  1  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  1  0  0  0
M  END
>  <Mol_ID> (701)
1521

>  <Formula> (701)
C12H22O11

>  <MolWeight> (701)
342.29648

>  <Cat> (701)
S1511

>  <Name> (701)
Lactulose

>  <Synonyms> (701)
N/A

>  <Target> (701)
Others

>  <Form> (701)
free base

>  <CAS> (701)
4618-18-2

>  <URL> (701)
http://selleckchem.com/products/Lactulose(Enulose).html

$$$$
WAY 100635 meleate.cdx
csChFnd80/04192409502D

 39 41  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 36 38  2  0  0  0  0
 33 39  2  0  0  0  0
M  END
>  <Mol_ID> (702)
1522

>  <Formula> (702)
C29H38N4O6

>  <MolWeight> (702)
538.63522

>  <Cat> (702)
S2663

>  <Name> (702)
WAY-100635 Maleate

>  <Synonyms> (702)
N/A

>  <Target> (702)
5-HT Receptor

>  <Form> (702)
Maleate

>  <CAS> (702)
1092679-51-0

>  <URL> (702)
http://selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (703)
1523

>  <Formula> (703)
C21H22Cl2FN5O

>  <MolWeight> (703)
450.3366832

>  <Cat> (703)
S1068

>  <Name> (703)
Crizotinib (PF-02341066)

>  <Synonyms> (703)
PF-02341066

>  <Target> (703)
ALK,Autophagy,c-Met,ROS1

>  <Form> (703)
free base

>  <CAS> (703)
877399-52-5

>  <URL> (703)
http://selleckchem.com/products/PF-2341066.html

$$$$
S4002.cdx
csChFnd80/04192409502D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (704)
1526

>  <Formula> (704)
C16H20F6N5O6P

>  <MolWeight> (704)
523.3240802

>  <Cat> (704)
S4002

>  <Name> (704)
Sitagliptin phosphate monohydrate

>  <Synonyms> (704)
MK-0431

>  <Target> (704)
DPP

>  <Form> (704)
phosphate &monohydrate

>  <CAS> (704)
654671-77-9

>  <URL> (704)
https://www.selleckchem.com/products/sitagliptin-phosphate-monohydrate.html

$$$$
S4503.cdx
csChFnd80/04192409502D

 31 30  0  0  0  0  0  0  0  0999 V2000
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  2 12  1  1  0  0  0
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 20 24  2  0  0  0  0
 21 25  1  1  0  0  0
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 31 22  1  0  0  0  0
M  END
>  <Mol_ID> (705)
1530

>  <Formula> (705)
C18H32CaN2O10

>  <MolWeight> (705)
476.53208

>  <Cat> (705)
S4503

>  <Name> (705)
Calcium D-Panthotenate

>  <Synonyms> (705)
D-Pantothenic Acid Calcium

>  <Target> (705)
Vitamin

>  <Form> (705)
free base

>  <CAS> (705)
137-08-6

>  <URL> (705)
http://selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/04192409502D

 44 46  0  0  0  0  0  0  0  0999 V2000
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   12.1160    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1160    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (706)
1531

>  <Formula> (706)
C32H34O10

>  <MolWeight> (706)
578.60636

>  <Cat> (706)
S2303

>  <Name> (706)
Gossypol Acetate

>  <Synonyms> (706)
Gossypol Acetic acid, Pogosin, AT101

>  <Target> (706)
Dehydrogenase

>  <Form> (706)
Acetate

>  <CAS> (706)
12542-36-8

>  <URL> (706)
https://www.selleckchem.com/products/gossypol-acetate.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (707)
1534

>  <Formula> (707)
C5H6N4OS

>  <MolWeight> (707)
170.19234

>  <Cat> (707)
S4504

>  <Name> (707)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (707)
N/A

>  <Target> (707)
DNA/RNA Synthesis

>  <Form> (707)
free base

>  <CAS> (707)
6112-76-1

>  <URL> (707)
http://selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04192409502D

 41 42  0  0  0  0  0  0  0  0999 V2000
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   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (708)
1537

>  <Formula> (708)
C32H37NO8

>  <MolWeight> (708)
563.63808

>  <Cat> (708)
S1238

>  <Name> (708)
Tamoxifen (ICI 46474)

>  <Synonyms> (708)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (708)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (708)
Free Base

>  <CAS> (708)
10540-29-1

>  <URL> (708)
http://selleckchem.com/products/Nolvadex.html

$$$$
Acetazolamide.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (709)
1539

>  <Formula> (709)
C4H6N4O3S2

>  <MolWeight> (709)
222.24544

>  <Cat> (709)
S4506

>  <Name> (709)
Acetazolamide

>  <Synonyms> (709)
Diamox

>  <Target> (709)
Carbonic Anhydrase

>  <Form> (709)
free base

>  <CAS> (709)
59-66-5

>  <URL> (709)
http://selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/04192409502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (710)
1541

>  <Formula> (710)
C21H30O3

>  <MolWeight> (710)
330.4611

>  <Cat> (710)
S4507

>  <Name> (710)
17-Hydroxyprogesterone

>  <Synonyms> (710)
N/A

>  <Target> (710)
Estrogen/progestogen Receptor

>  <Form> (710)
free base

>  <CAS> (710)
68-96-2

>  <URL> (710)
http://selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/04192409502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (711)
1544

>  <Formula> (711)
C12H11N5

>  <MolWeight> (711)
225.24924

>  <Cat> (711)
S4511

>  <Name> (711)
6-Benzylaminopurine

>  <Synonyms> (711)
N/A

>  <Target> (711)
ROS

>  <Form> (711)
free base

>  <CAS> (711)
1214-39-7

>  <URL> (711)
http://selleckchem.com/products/6-benzylaminopurine.html

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (712)
1545

>  <Formula> (712)
C7H7NO2

>  <MolWeight> (712)
137.13598

>  <Cat> (712)
S4510

>  <Name> (712)
4-Aminobenzoic acid

>  <Synonyms> (712)
para-Aminobenzoic acid

>  <Target> (712)
Others

>  <Form> (712)
free base

>  <CAS> (712)
150-13-0

>  <URL> (712)
http://selleckchem.com/products/4-aminobenzoic-acid.html

$$$$
Fenofibric acid.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (713)
1546

>  <Formula> (713)
C17H15ClO4

>  <MolWeight> (713)
318.7516

>  <Cat> (713)
S4527

>  <Name> (713)
Fenofibric acid

>  <Synonyms> (713)
NSC 281318, Trilipix, FNF acid

>  <Target> (713)
PPAR

>  <Form> (713)
free base

>  <CAS> (713)
42017-89-0

>  <URL> (713)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/04192409502D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (714)
1550

>  <Formula> (714)
C23H36N4O10S2

>  <MolWeight> (714)
592.68274

>  <Cat> (714)
S4007

>  <Name> (714)
Pentamidine isethionate

>  <Synonyms> (714)
N/A

>  <Target> (714)
phosphatase

>  <Form> (714)
isethionate

>  <CAS> (714)
140-64-7

>  <URL> (714)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (715)
1551

>  <Formula> (715)
C17H18N3NaO3S

>  <MolWeight> (715)
367.39789

>  <Cat> (715)
S2233

>  <Name> (715)
Esomeprazole sodium

>  <Synonyms> (715)
(S)-Omeprazole sodium, (-)-Omeprazole sodium

>  <Target> (715)
ATPase

>  <Form> (715)
Sodium salt

>  <CAS> (715)
161796-78-7

>  <URL> (715)
http://selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/04192409502D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (716)
1552

>  <Formula> (716)
C34H36MgN6O6S2

>  <MolWeight> (716)
713.12124

>  <Cat> (716)
S1743

>  <Name> (716)
Esomeprazole magnesium

>  <Synonyms> (716)
NEXIUM

>  <Target> (716)
ATPase,Proton Pump

>  <Form> (716)
Magnesium salt

>  <CAS> (716)
161973-10-0

>  <URL> (716)
http://selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
i-Inositol.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (717)
1553

>  <Formula> (717)
C6H12O6

>  <MolWeight> (717)
180.15588

>  <Cat> (717)
S4530

>  <Name> (717)
i-Inositol

>  <Synonyms> (717)
myo-inositol

>  <Target> (717)
Others

>  <Form> (717)
free base

>  <CAS> (717)
87-89-8

>  <URL> (717)
http://selleckchem.com/products/i-inositol.html

$$$$
Furazolidone.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (718)
1554

>  <Formula> (718)
C8H7N3O5

>  <MolWeight> (718)
225.15828

>  <Cat> (718)
S4528

>  <Name> (718)
Furazolidone

>  <Synonyms> (718)
Furoxone

>  <Target> (718)
Bacterial

>  <Form> (718)
free base

>  <CAS> (718)
67-45-8

>  <URL> (718)
http://selleckchem.com/products/furazolidone.html

$$$$

csChFnd80/04192409502D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (719)
1555

>  <Formula> (719)
C6H13Li3O11

>  <MolWeight> (719)
281.98382

>  <Cat> (719)
S4519

>  <Name> (719)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (719)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (719)
Others

>  <Form> (719)
free base

>  <CAS> (719)
6080-58-6

>  <URL> (719)
http://selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (720)
1556

>  <Formula> (720)
C11H13N3O

>  <MolWeight> (720)
203.24042

>  <Cat> (720)
S4509

>  <Name> (720)
4-Aminoantipyrine

>  <Synonyms> (720)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A,  Minoazophene, Aminoazophene,  Aminoantipyrin

>  <Target> (720)
COX

>  <Form> (720)
free base

>  <CAS> (720)
83-07-8

>  <URL> (720)
http://selleckchem.com/products/4-aminoantipyrine.html

$$$$
Ethylparaben.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1557

>  <Formula> (721)
C9H10O3

>  <MolWeight> (721)
166.1739

>  <Cat> (721)
S4525

>  <Name> (721)
Ethylparaben

>  <Synonyms> (721)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (721)
Fungal

>  <Form> (721)
free base

>  <CAS> (721)
120-47-8

>  <URL> (721)
http://selleckchem.com/products/ethylparaben.html

$$$$
Nitrofurantoin.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (722)
1559

>  <Formula> (722)
C8H6N4O5

>  <MolWeight> (722)
238.15704

>  <Cat> (722)
S4536

>  <Name> (722)
Nitrofurantoin

>  <Synonyms> (722)
Macrodantin, Furadantine, Furadonine

>  <Target> (722)
Antibiotics,Bacterial

>  <Form> (722)
free base

>  <CAS> (722)
67-20-9

>  <URL> (722)
http://selleckchem.com/products/nitrofurantoin.html

$$$$
Acetylleucine.cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (723)
1561

>  <Formula> (723)
C8H15NO3

>  <MolWeight> (723)
173.2096

>  <Cat> (723)
S4514

>  <Name> (723)
Acetylleucine

>  <Synonyms> (723)
N-acetyl-L-leucine

>  <Target> (723)
Others

>  <Form> (723)
free base

>  <CAS> (723)
99-15-0

>  <URL> (723)
http://selleckchem.com/products/acetylleucine.html

$$$$
Aceglutamide.cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (724)
1562

>  <Formula> (724)
C7H12N2O4

>  <MolWeight> (724)
188.18118

>  <Cat> (724)
S4512

>  <Name> (724)
Aceglutamide

>  <Synonyms> (724)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (724)
Others

>  <Form> (724)
free base

>  <CAS> (724)
2490-97-3

>  <URL> (724)
http://selleckchem.com/products/aceglutamide.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/04192409502D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (725)
1565

>  <Formula> (725)
CH7ClN4

>  <MolWeight> (725)
110.54608

>  <Cat> (725)
S4548

>  <Name> (725)
Aminoguanidine hydrochloride

>  <Synonyms> (725)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (725)
NOS

>  <Form> (725)
hydrochloride

>  <CAS> (725)
1937-19-5

>  <URL> (725)
http://selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/04192409502D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (726)
1566

>  <Formula> (726)
C16H29N3O8

>  <MolWeight> (726)
391.41676

>  <Cat> (726)
S4564

>  <Name> (726)
Diethylcarbamazine citrate

>  <Synonyms> (726)
N/A

>  <Target> (726)
Parasite

>  <Form> (726)
citrate

>  <CAS> (726)
1642-54-2

>  <URL> (726)
http://selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (727)
1567

>  <Formula> (727)
C14H8O4

>  <MolWeight> (727)
240.21092

>  <Cat> (727)
S4561

>  <Name> (727)
Danthron

>  <Synonyms> (727)
chrysazin, Antrapurol

>  <Target> (727)
AMPK

>  <Form> (727)
free base

>  <CAS> (727)
117-10-2

>  <URL> (727)
http://selleckchem.com/products/danthron.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (728)
1569

>  <Formula> (728)
C14H24Cl2N2O3

>  <MolWeight> (728)
339.25796

>  <Cat> (728)
S4543

>  <Name> (728)
Trimetazidine dihydrochloride

>  <Synonyms> (728)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (728)
FAO

>  <Form> (728)
Dihydrochloride

>  <CAS> (728)
13171-25-0

>  <URL> (728)
http://selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Salicylic acid.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (729)
1571

>  <Formula> (729)
C7H6O3

>  <MolWeight> (729)
138.12074

>  <Cat> (729)
S4539

>  <Name> (729)
Salicylic acid

>  <Synonyms> (729)
2-Hydroxybenzoic acid

>  <Target> (729)
COX

>  <Form> (729)
free base

>  <CAS> (729)
69-72-7

>  <URL> (729)
http://selleckchem.com/products/salicylic-acid.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (730)
1575

>  <Formula> (730)
C12H18O2

>  <MolWeight> (730)
194.27012

>  <Cat> (730)
S4571

>  <Name> (730)
Hexylresorcinol

>  <Synonyms> (730)
4-Hexylresorcinol

>  <Target> (730)
Tyrosinase

>  <Form> (730)
free base

>  <CAS> (730)
136-77-6

>  <URL> (730)
http://selleckchem.com/products/hexylresorcinol.html

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (731)
1577

>  <Formula> (731)
C9H19NO4

>  <MolWeight> (731)
205.25146

>  <Cat> (731)
S4566

>  <Name> (731)
DL-Panthenol

>  <Synonyms> (731)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (731)
Others

>  <Form> (731)
free base

>  <CAS> (731)
16485-10-2

>  <URL> (731)
http://selleckchem.com/products/dl-panthenol.html

$$$$
Xylitol.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (732)
1587

>  <Formula> (732)
C5H12O5

>  <MolWeight> (732)
152.14578

>  <Cat> (732)
S4546

>  <Name> (732)
Xylitol

>  <Synonyms> (732)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (732)
Autophagy

>  <Form> (732)
free base

>  <CAS> (732)
87-99-0

>  <URL> (732)
http://selleckchem.com/products/xylitol.html

$$$$
Urethane.cdx
csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (733)
1588

>  <Formula> (733)
C3H7NO2

>  <MolWeight> (733)
89.09318

>  <Cat> (733)
S4544

>  <Name> (733)
Urethane

>  <Synonyms> (733)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (733)
Bacterial

>  <Form> (733)
free base

>  <CAS> (733)
51-79-6

>  <URL> (733)
http://selleckchem.com/products/urethane.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/04192409502D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    7.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0636    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    8.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    8.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   11.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4138   12.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   10.7487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2824    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
 32 39  1  0  0  0  0
 28 30  1  0  0  0  0
 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (734)
1589

>  <Formula> (734)
C36H42ClN3O6

>  <MolWeight> (734)
648.18818

>  <Cat> (734)
S4597

>  <Name> (734)
Lercanidipine hydrochloride

>  <Synonyms> (734)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (734)
Calcium Channel

>  <Form> (734)
hydrochloride

>  <CAS> (734)
132866-11-6

>  <URL> (734)
http://selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (735)
1594

>  <Formula> (735)
C9H10ClNO2

>  <MolWeight> (735)
199.6342

>  <Cat> (735)
S4586

>  <Name> (735)
4-Chloro-DL-phenylalanine

>  <Synonyms> (735)
Fenclonine, PCPA, CP-10188

>  <Target> (735)
Hydroxylase

>  <Form> (735)
Free Base

>  <CAS> (735)
7424-00-2

>  <URL> (735)
http://selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4584 Butylparaben.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (736)
1596

>  <Formula> (736)
C11H14O3

>  <MolWeight> (736)
194.22706

>  <Cat> (736)
S4584

>  <Name> (736)
Butylparaben

>  <Synonyms> (736)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (736)
Fungal

>  <Form> (736)
free base

>  <CAS> (736)
94-26-8

>  <URL> (736)
http://selleckchem.com/products/butylparaben.html

$$$$

csChFnd80/04192409502D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (737)
1601

>  <Formula> (737)
C20H28Cl3N3O3

>  <MolWeight> (737)
464.81362

>  <Cat> (737)
S4589

>  <Name> (737)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (737)
N/A

>  <Target> (737)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (737)
dihydrochloride dihydrate

>  <CAS> (737)
6398-98-7

>  <URL> (737)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (738)
1603

>  <Formula> (738)
C8H7ClN2O2S

>  <MolWeight> (738)
230.67138

>  <Cat> (738)
S4630

>  <Name> (738)
Diazoxide

>  <Synonyms> (738)
Sch-6783, SRG-95213, Proglycem

>  <Target> (738)
ADC Cytotoxin,Potassium Channel

>  <Form> (738)
free base

>  <CAS> (738)
364-98-7

>  <URL> (738)
http://selleckchem.com/products/diazoxide.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/04192409502D

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 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (739)
1605

>  <Formula> (739)
C23H20N2O3S

>  <MolWeight> (739)
404.4815

>  <Cat> (739)
S4628

>  <Name> (739)
(+/-)-Sulfinpyrazone

>  <Synonyms> (739)
G-28315, NSC 75925

>  <Target> (739)
COX

>  <Form> (739)
free base

>  <CAS> (739)
57-96-5

>  <URL> (739)
http://selleckchem.com/products/sulfinpyrazone.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  1  7  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (740)
1607

>  <Formula> (740)
C17H20ClNO6S

>  <MolWeight> (740)
401.8618

>  <Cat> (740)
S4618

>  <Name> (740)
Fenoldopam mesylate

>  <Synonyms> (740)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (740)
Dopamine Receptor

>  <Form> (740)
mesylate

>  <CAS> (740)
67227-57-0

>  <URL> (740)
http://selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (741)
1608

>  <Formula> (741)
C17H14BrN3O2S

>  <MolWeight> (741)
404.28096

>  <Cat> (741)
S4640

>  <Name> (741)
Lesinurad

>  <Synonyms> (741)
RDEA 594, RDEA-594, RDEA594

>  <Target> (741)
OAT

>  <Form> (741)
free base

>  <CAS> (741)
878672-00-5

>  <URL> (741)
http://selleckchem.com/products/lesinurad.html

$$$$

csChFnd80/04192409502D

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 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <Mol_ID> (742)
1609

>  <Formula> (742)
C42H50Cl2N2O3

>  <MolWeight> (742)
701.764

>  <Cat> (742)
S4635

>  <Name> (742)
Cyproheptadine hydrochloride sesquihydrate

>  <Synonyms> (742)
Periactin hydrochloride, Peritol

>  <Target> (742)
5-HT Receptor,SETD

>  <Form> (742)
hydrochloride sesquihydrate

>  <CAS> (742)
41354-29-4

>  <URL> (742)
https://www.selleckchem.com/products/cyproheptadine-hydrochloride-sesquihydrate.html

$$$$
S4612 Dapson.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (743)
1610

>  <Formula> (743)
C12H12N2O2S

>  <MolWeight> (743)
248.30088

>  <Cat> (743)
S4612

>  <Name> (743)
Dapson

>  <Synonyms> (743)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis(4-aminophenyl) sulfone, DDS

>  <Target> (743)
Antibiotics

>  <Form> (743)
free base

>  <CAS> (743)
80-08-0

>  <URL> (743)
http://selleckchem.com/products/dapson.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (744)
1613

>  <Formula> (744)
C7H6O5

>  <MolWeight> (744)
170.11954

>  <Cat> (744)
S4603

>  <Name> (744)
Gallic acid

>  <Synonyms> (744)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (744)
ROS

>  <Form> (744)
free base

>  <CAS> (744)
149-91-7

>  <URL> (744)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (745)
1614

>  <Formula> (745)
C13H8F2O3

>  <MolWeight> (745)
250.1976264

>  <Cat> (745)
S4609

>  <Name> (745)
Diflunisal

>  <Synonyms> (745)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (745)
COX

>  <Form> (745)
free base

>  <CAS> (745)
22494-42-4

>  <URL> (745)
http://selleckchem.com/products/diflunisal.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/04192409502D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (746)
1620

>  <Formula> (746)
C20H37NaO7S

>  <MolWeight> (746)
444.55835

>  <Cat> (746)
S4588

>  <Name> (746)
Docusate Sodium

>  <Synonyms> (746)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (746)
Opioid Receptor

>  <Form> (746)
sodium salt

>  <CAS> (746)
577-11-7

>  <URL> (746)
http://selleckchem.com/products/docusate-sodium.html

$$$$
Triclosan.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (747)
1628

>  <Formula> (747)
C12H7Cl3O2

>  <MolWeight> (747)
289.54178

>  <Cat> (747)
S4541

>  <Name> (747)
Triclosan

>  <Synonyms> (747)
Irgasan, Cloxifenolum

>  <Target> (747)
Bacterial

>  <Form> (747)
free base

>  <CAS> (747)
3380-34-5

>  <URL> (747)
http://selleckchem.com/products/triclosan.html

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0877    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    4.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    5.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1145    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4617    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1074    6.6723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1145    7.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4698    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    7.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042    8.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    7.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    9.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    2.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (748)
1629

>  <Formula> (748)
C24H34O5

>  <MolWeight> (748)
402.52376

>  <Cat> (748)
S4562

>  <Name> (748)
Dehydrocholic acid

>  <Synonyms> (748)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (748)
Others

>  <Form> (748)
free base

>  <CAS> (748)
81-23-2

>  <URL> (748)
http://selleckchem.com/products/dehydrocholic-acid.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (749)
1630

>  <Formula> (749)
C9H16O4

>  <MolWeight> (749)
188.22094

>  <Cat> (749)
S4550

>  <Name> (749)
Azelaic acid

>  <Synonyms> (749)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (749)
Bacterial

>  <Form> (749)
free base

>  <CAS> (749)
123-99-9

>  <URL> (749)
http://selleckchem.com/products/azelaic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (750)
1632

>  <Formula> (750)
C19H26ClN5O4

>  <MolWeight> (750)
423.89384

>  <Cat> (750)
S4679

>  <Name> (750)
Terazosin HCl

>  <Synonyms> (750)
Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (750)
Adrenergic Receptor

>  <Form> (750)
hydrochloride

>  <CAS> (750)
63074-08-8

>  <URL> (750)
http://selleckchem.com/products/terazosin.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/04192409502D

 38 40  0  0  0  0  0  0  0  0999 V2000
    5.5104    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    8.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    6.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    7.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    8.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    9.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885   10.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    5.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    4.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 23  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (751)
1634

>  <Formula> (751)
C23H34N6O7S2

>  <MolWeight> (751)
570.68206

>  <Cat> (751)
S4683

>  <Name> (751)
Sildenafil Mesylate

>  <Synonyms> (751)
UK-92480 Mesylate

>  <Target> (751)
PDE

>  <Form> (751)
Mesylate

>  <CAS> (751)
1308285-21-3

>  <URL> (751)
http://selleckchem.com/products/sildenafil-mesylate.html

$$$$

csChFnd80/04192409502D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (752)
1637

>  <Formula> (752)
C20H29N2NaO11S

>  <MolWeight> (752)
528.50583

>  <Cat> (752)
S4666

>  <Name> (752)
Sivelestat sodium tetrahydrate

>  <Synonyms> (752)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (752)
Serine Protease

>  <Form> (752)
sodium salt

>  <CAS> (752)
201677-61-4

>  <URL> (752)
http://selleckchem.com/products/sivelestat-sodium.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
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 22 15  2  0  0  0  0
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 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (753)
1643

>  <Formula> (753)
C18H15ClN2O2S

>  <MolWeight> (753)
358.8419

>  <Cat> (753)
S4651

>  <Name> (753)
Etoricoxib

>  <Synonyms> (753)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (753)
COX

>  <Form> (753)
free base

>  <CAS> (753)
202409-33-4

>  <URL> (753)
http://selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/04192409502D

 43 48  0  0  0  0  0  0  0  0999 V2000
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    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
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  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 40  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
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 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
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 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (754)
1645

>  <Formula> (754)
C32H44O7

>  <MolWeight> (754)
540.68756

>  <Cat> (754)
S4646

>  <Name> (754)
Ciclesonide

>  <Synonyms> (754)
Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (754)
COVID-19,Glucocorticoid Receptor

>  <Form> (754)
free base

>  <CAS> (754)
126544-47-6

>  <URL> (754)
http://selleckchem.com/products/ciclesonide.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    5.4101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0645    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    2.8013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5888    3.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8217    2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 16  1  1  0  0  0  0
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  6  3  1  0  0  0  0
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  6  5  1  0  0  0  0
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 22  9  1  0  0  0  0
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M  END
>  <Mol_ID> (755)
1646

>  <Formula> (755)
C20H21ClFNO3S

>  <MolWeight> (755)
409.9020432

>  <Cat> (755)
S4637

>  <Name> (755)
Prasugrel Hydrochloride

>  <Synonyms> (755)
Prasugrel HCl, LY640315,PCR 4099 Hydrochloride

>  <Target> (755)
P2 Receptor

>  <Form> (755)
hydrochloride

>  <CAS> (755)
389574-19-0

>  <URL> (755)
http://selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (756)
1655

>  <Formula> (756)
C14H23ClN2O

>  <MolWeight> (756)
270.79822

>  <Cat> (756)
S4667

>  <Name> (756)
Lidocaine hydrochloride

>  <Synonyms> (756)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (756)
EGFR

>  <Form> (756)
hydrochloride

>  <CAS> (756)
73-78-9

>  <URL> (756)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (757)
1657

>  <Formula> (757)
C24H40O4

>  <MolWeight> (757)
392.572

>  <Cat> (757)
S4689

>  <Name> (757)
Deoxycholic acid

>  <Synonyms> (757)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (757)
GPCR19

>  <Form> (757)
free base

>  <CAS> (757)
83-44-3

>  <URL> (757)
http://selleckchem.com/products/deoxycholic-acid.html

$$$$
Atazanavir.cdx
csChFnd80/04192409502D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (758)
1660

>  <Formula> (758)
C38H52N6O7

>  <MolWeight> (758)
704.85548

>  <Cat> (758)
S4662

>  <Name> (758)
Atazanavir

>  <Synonyms> (758)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (758)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (758)
free base

>  <CAS> (758)
198904-31-3

>  <URL> (758)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3104    4.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3104    2.7391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6471    4.5855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0856    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.0614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6098    2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    5.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    6.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    2.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0529    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5963    5.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    2.0614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104    1.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    3.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    3.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  9 15  3  0  0  0  0
 11 16  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  6  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (759)
1663

>  <Formula> (759)
C22H28O2

>  <MolWeight> (759)
324.45652

>  <Cat> (759)
S4673

>  <Name> (759)
Etonogestrel

>  <Synonyms> (759)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (759)
Estrogen/progestogen Receptor

>  <Form> (759)
free base

>  <CAS> (759)
54048-10-1

>  <URL> (759)
http://selleckchem.com/products/etonogestrel.html

$$$$
TH-302.cdx
csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    3.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    4.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    4.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    4.9851    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.7467    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3094    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (760)
1665

>  <Formula> (760)
C9H16Br2N5O4P

>  <MolWeight> (760)
449.036201

>  <Cat> (760)
S2757

>  <Name> (760)
Evofosfamide (TH-302)

>  <Synonyms> (760)
Evofosfamide

>  <Target> (760)
Others

>  <Form> (760)
free base

>  <CAS> (760)
918633-87-1

>  <URL> (760)
http://selleckchem.com/products/th-302.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/04192409502D

 62 67  0  0  0  0  0  0  0  0999 V2000
   23.0984    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7998    3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7970    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8968    7.3036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2881    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8044    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8891    3.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 20  2  0  0  0  0
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 49 52  1  0  0  0  0
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M  END
>  <Mol_ID> (761)
1667

>  <Formula> (761)
C34H24N6Na4O14S4

>  <MolWeight> (761)
960.80524

>  <Cat> (761)
S4716

>  <Name> (761)
Evans Blue

>  <Synonyms> (761)
Direct Blue 53,C.I.23860

>  <Target> (761)
GluR

>  <Form> (761)
sodium salt

>  <CAS> (761)
314-13-6

>  <URL> (761)
http://selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (762)
1668

>  <Formula> (762)
C9H6O4

>  <MolWeight> (762)
178.14154

>  <Cat> (762)
S4711

>  <Name> (762)
Esculetin

>  <Synonyms> (762)
Cichorigenin, Aesculetin

>  <Target> (762)
Lipoxygenase

>  <Form> (762)
free base

>  <CAS> (762)
305-01-1

>  <URL> (762)
http://selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
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 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (763)
1669

>  <Formula> (763)
C10H7NO3

>  <MolWeight> (763)
189.16748

>  <Cat> (763)
S4719

>  <Name> (763)
Kynurenic acid

>  <Synonyms> (763)
Quinurenic acid, Kynurenate

>  <Target> (763)
NMDAR

>  <Form> (763)
free base

>  <CAS> (763)
492-27-3

>  <URL> (763)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4717 Isatin.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (764)
1671

>  <Formula> (764)
C8H5NO2

>  <MolWeight> (764)
147.1308

>  <Cat> (764)
S4717

>  <Name> (764)
Isatin

>  <Synonyms> (764)
2,3-Indolinedione

>  <Target> (764)
MAO

>  <Form> (764)
free base

>  <CAS> (764)
91-56-5

>  <URL> (764)
http://selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (765)
1672

>  <Formula> (765)
C7H7NO

>  <MolWeight> (765)
121.13658

>  <Cat> (765)
S4715

>  <Name> (765)
Benzamide

>  <Target> (765)
PARP

>  <Form> (765)
free base

>  <CAS> (765)
55-21-0

>  <URL> (765)
http://selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (766)
1673

>  <Formula> (766)
C18H37NO2

>  <MolWeight> (766)
299.49188

>  <Cat> (766)
S4708

>  <Name> (766)
Palmitoylethanolamide

>  <Synonyms> (766)
Palmidrol|N-palmitoylethanolamine

>  <Target> (766)
PPAR

>  <Form> (766)
free base

>  <CAS> (766)
544-31-0

>  <URL> (766)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/04192409502D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (767)
1674

>  <Formula> (767)
C7H16INO2

>  <MolWeight> (767)
273.11191

>  <Cat> (767)
S4718

>  <Name> (767)
Acetylcholine iodide

>  <Synonyms> (767)
Acetylcolina

>  <Target> (767)
AChR

>  <Form> (767)
iodide salt

>  <CAS> (767)
2260-50-6

>  <URL> (767)
http://selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (768)
1675

>  <Formula> (768)
C10H20O

>  <MolWeight> (768)
156.2652

>  <Cat> (768)
S4714

>  <Name> (768)
(-)-Menthol

>  <Synonyms> (768)
L-Menthol, Levomenthol, Menthomenthol, Menthacamphor

>  <Target> (768)
TRP Channel

>  <Form> (768)
free base

>  <CAS> (768)
2216-51-5

>  <URL> (768)
http://selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/04192409502D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (769)
1676

>  <Formula> (769)
C23H30O3

>  <MolWeight> (769)
354.4825

>  <Cat> (769)
S4699

>  <Name> (769)
Etretinate

>  <Synonyms> (769)
Tegison, Ethyl etrinoate, Retinoid, Etretinato,Ro 10-9359

>  <Target> (769)
Retinoid Receptor

>  <Form> (769)
free base

>  <CAS> (769)
54350-48-0

>  <URL> (769)
http://selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (770)
1677

>  <Formula> (770)
C12H24O2

>  <MolWeight> (770)
200.31776

>  <Cat> (770)
S4726

>  <Name> (770)
Lauric Acid

>  <Synonyms> (770)
dodecanoic acid, N-Dodecanoic acid, Dodecylic acid

>  <Target> (770)
Anti-infection

>  <Form> (770)
free base

>  <CAS> (770)
143-07-7

>  <URL> (770)
http://selleckchem.com/products/lauric-acid.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (771)
1678

>  <Formula> (771)
C6H7NO2S

>  <MolWeight> (771)
157.19028

>  <Cat> (771)
S4725

>  <Name> (771)
Benzenesulfonamide

>  <Synonyms> (771)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (771)
Carbonic Anhydrase

>  <Form> (771)
free base

>  <CAS> (771)
98-10-2

>  <URL> (771)
http://selleckchem.com/products/benzenesulfonamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (772)
1680

>  <Formula> (772)
C6H12O5

>  <MolWeight> (772)
164.15648

>  <Cat> (772)
S4701

>  <Name> (772)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (772)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (772)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (772)
free base

>  <CAS> (772)
154-17-6

>  <URL> (772)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (773)
1682

>  <Formula> (773)
C15H14O6

>  <MolWeight> (773)
290.26806

>  <Cat> (773)
S4723

>  <Name> (773)
(-)Epicatechin

>  <Synonyms> (773)
L-Epicatechin, (-)-Epicatechol

>  <Target> (773)
Antioxidant

>  <Form> (773)
free base

>  <CAS> (773)
490-46-0

>  <URL> (773)
http://selleckchem.com/products/-epicatechin.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/04192409502D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 35  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (774)
1687

>  <Formula> (774)
C36H30O16

>  <MolWeight> (774)
718.6138

>  <Cat> (774)
S4735

>  <Name> (774)
Salvianolic acid B

>  <Synonyms> (774)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (774)
Sirtuin

>  <Form> (774)
free base

>  <CAS> (774)
121521-90-2

>  <URL> (774)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$

csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
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  1  9  2  0  0  0  0
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M  END
>  <Mol_ID> (775)
1689

>  <Formula> (775)
C20H30N4O2

>  <MolWeight> (775)
358.4778

>  <Cat> (775)
S1024

>  <Name> (775)
LTI-291

>  <Synonyms> (775)
N/A

>  <Target> (775)
Others

>  <Form> (775)
Free Base

>  <CAS> (775)
1919820-28-2

>  <URL> (775)
http://www.selleck.cn/products/lti-291.html

$$$$
S4736 Trapidil.cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (776)
1691

>  <Formula> (776)
C10H15N5

>  <MolWeight> (776)
205.2596

>  <Cat> (776)
S4736

>  <Name> (776)
Trapidil

>  <Synonyms> (776)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (776)
PDGFR

>  <Form> (776)
free base

>  <CAS> (776)
15421-84-8

>  <URL> (776)
http://selleckchem.com/products/trapidil.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/04192409502D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 10 13  1  0  0  0  0
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 20 35  1  0  0  0  0
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M  END
>  <Mol_ID> (777)
1693

>  <Formula> (777)
C30H52O3

>  <MolWeight> (777)
460.73208

>  <Cat> (777)
S4746

>  <Name> (777)
(20S)-Protopanaxadiol

>  <Synonyms> (777)
20-Epiprotopanaxadiol

>  <Target> (777)
P-gp

>  <Form> (777)
free base

>  <CAS> (777)
30636-90-9

>  <URL> (777)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (778)
1694

>  <Formula> (778)
C14H12O4

>  <MolWeight> (778)
244.24268

>  <Cat> (778)
S4739

>  <Name> (778)
Oxyresveratrol

>  <Synonyms> (778)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (778)
Tyrosinase

>  <Form> (778)
free base

>  <CAS> (778)
29700-22-9

>  <URL> (778)
http://selleckchem.com/products/oxyresveratrol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/04192409502D

 38 41  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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 30 32  1  0  0  0  0
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 34 37  1  6  0  0  0
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M  END
>  <Mol_ID> (779)
1695

>  <Formula> (779)
C27H34O11

>  <MolWeight> (779)
534.55226

>  <Cat> (779)
S4738

>  <Name> (779)
Arctiin

>  <Synonyms> (779)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (779)
AdipoR

>  <Form> (779)
free base

>  <CAS> (779)
20362-31-6

>  <URL> (779)
http://selleckchem.com/products/arctiin.html

$$$$
S4742 Rebaudioside C.cdx
csChFnd80/04192409502D

 68 75  0  0  0  0  0  0  0  0999 V2000
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   12.7298    5.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (780)
1698

>  <Formula> (780)
C44H70O22

>  <MolWeight> (780)
951.0134

>  <Cat> (780)
S4742

>  <Name> (780)
Rebaudioside C

>  <Synonyms> (780)
Dulcoside B

>  <Target> (780)
Others

>  <Form> (780)
free base

>  <CAS> (780)
63550-99-2

>  <URL> (780)
http://selleckchem.com/products/rebaudioside-c.html

$$$$
S4743 Wogonin.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (781)
1699

>  <Formula> (781)
C16H12O5

>  <MolWeight> (781)
284.26348

>  <Cat> (781)
S4743

>  <Name> (781)
Wogonin

>  <Synonyms> (781)
Vogonin

>  <Target> (781)
CDK,Transferase

>  <Form> (781)
free base

>  <CAS> (781)
632-85-9

>  <URL> (781)
http://selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (782)
1700

>  <Formula> (782)
C8H11N2NaO4S

>  <MolWeight> (782)
254.23871

>  <Cat> (782)
S4750

>  <Name> (782)
Sulfacetamide sodium salt hydrate

>  <Synonyms> (782)
N/A

>  <Target> (782)
Antibiotics,Autophagy,Bacterial

>  <Form> (782)
sodium salt hyd

>  <CAS> (782)
6209-17-2

>  <URL> (782)
http://selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (783)
1703

>  <Formula> (783)
C21H30O4

>  <MolWeight> (783)
346.4605

>  <Cat> (783)
S4752

>  <Name> (783)
Corticosterone (NSC-9705)

>  <Synonyms> (783)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (783)
Glucocorticoid Receptor

>  <Form> (783)
free base

>  <CAS> (783)
50-22-6

>  <URL> (783)
http://selleckchem.com/products/corticosterone.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/04192409502D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (784)
1705

>  <Formula> (784)
C20H28ClN3O6

>  <MolWeight> (784)
441.90582

>  <Cat> (784)
S2109

>  <Name> (784)
Imidapril HCl

>  <Synonyms> (784)
TA-6366

>  <Target> (784)
ACE,RAAS

>  <Form> (784)
Hydrochloride

>  <CAS> (784)
89396-94-1

>  <URL> (784)
http://selleckchem.com/products/imidapril-tanatril.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (785)
1709

>  <Formula> (785)
C30H44O7

>  <MolWeight> (785)
516.66616

>  <Cat> (785)
S4753

>  <Name> (785)
Ganoderic acid A

>  <Synonyms> (785)
N/A

>  <Target> (785)
Immunology & Inflammation related

>  <Form> (785)
free base

>  <CAS> (785)
81907-62-2

>  <URL> (785)
http://selleckchem.com/products/ganoderic-acid-a.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7095   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   11.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (786)
1712

>  <Formula> (786)
C29H36O6

>  <MolWeight> (786)
480.59254

>  <Cat> (786)
S3608

>  <Name> (786)
Demethylzeylasteral (T-96)

>  <Synonyms> (786)
N/A

>  <Target> (786)
Immunology & Inflammation related

>  <Form> (786)
free base

>  <CAS> (786)
107316-88-1

>  <URL> (786)
http://selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (787)
1714

>  <Formula> (787)
C18H16O8

>  <MolWeight> (787)
360.31484

>  <Cat> (787)
S3612

>  <Name> (787)
Rosmarinic acid

>  <Synonyms> (787)
Rosemary acid

>  <Target> (787)
Complement System,I¦ÊB/IKK

>  <Form> (787)
free base

>  <CAS> (787)
20283-92-5

>  <URL> (787)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (788)
1718

>  <Formula> (788)
C6H7NO2

>  <MolWeight> (788)
125.12528

>  <Cat> (788)
S3692

>  <Name> (788)
N-Ethylmaleimide (NEM)

>  <Synonyms> (788)
N/A

>  <Target> (788)
Cysteine Protease,DUB

>  <Form> (788)
free base

>  <CAS> (788)
128-53-0

>  <URL> (788)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    2.8061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (789)
1719

>  <Formula> (789)
C8H7BrO2

>  <MolWeight> (789)
215.04398

>  <Cat> (789)
S3696

>  <Name> (789)
PTP Inhibitor I

>  <Synonyms> (789)
¦Á-Bromo-4-hydroxyacetophenone, 2-Bromo-4'-hydroxyacetophenone, 4-Hydroxyphenacyl bromide, SHP-1 Inhibitor II

>  <Target> (789)
phosphatase

>  <Form> (789)
free base

>  <CAS> (789)
2491-38-5

>  <URL> (789)
http://selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (790)
1720

>  <Formula> (790)
C7H11ClN2O2S

>  <MolWeight> (790)
222.69244

>  <Cat> (790)
S3697

>  <Name> (790)
Mafenide hydrochloride

>  <Synonyms> (790)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (790)
Carbonic Anhydrase

>  <Form> (790)
hydrochloride

>  <CAS> (790)
138-37-4

>  <URL> (790)
http://selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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M  END
>  <Mol_ID> (791)
1721

>  <Formula> (791)
C19H22ClN

>  <MolWeight> (791)
299.83768

>  <Cat> (791)
S3698

>  <Name> (791)
Nortriptyline hydrochloride

>  <Synonyms> (791)
Desitriptyline HCl, ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (791)
Autophagy

>  <Form> (791)
hydrochloride

>  <CAS> (791)
894-71-3

>  <URL> (791)
http://selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/04192409502D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (792)
1724

>  <Formula> (792)
CH4N2O

>  <MolWeight> (792)
60.05526

>  <Cat> (792)
S3687

>  <Name> (792)
Urea

>  <Synonyms> (792)
Carbonyldiamide, Ureophil

>  <Target> (792)
Others

>  <Form> (792)
free base

>  <CAS> (792)
57-13-6

>  <URL> (792)
http://selleckchem.com/products/urea.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/04192409502D

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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (793)
1726

>  <Formula> (793)
C15H10O3

>  <MolWeight> (793)
238.2381

>  <Cat> (793)
S3634

>  <Name> (793)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (793)
N/A

>  <Target> (793)
GABA Receptor

>  <Form> (793)
free base

>  <CAS> (793)
6665-83-4

>  <URL> (793)
http://selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/04192409502D

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   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (794)
1727

>  <Formula> (794)
C48H78O19

>  <MolWeight> (794)
959.12152

>  <Cat> (794)
S3616

>  <Name> (794)
Asiaticoside

>  <Synonyms> (794)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (794)
ROS

>  <Form> (794)
free base

>  <CAS> (794)
16830-15-2

>  <URL> (794)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/04192409502D

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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (795)
1728

>  <Formula> (795)
C30H52O4

>  <MolWeight> (795)
476.73148

>  <Cat> (795)
S3617

>  <Name> (795)
(20S)-Protopanaxatriol

>  <Synonyms> (795)
g-PPT, 20(S)-APPT

>  <Target> (795)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (795)
free base

>  <CAS> (795)
34080-08-5

>  <URL> (795)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/04192409502D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4287    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0894    6.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    7.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    7.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    7.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    5.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4287    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1074    9.8032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5720    7.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3216    9.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0894    5.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    9.8032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5720    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    6.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    9.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1434    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2328   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5720    4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    7.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0007    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0007    7.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0720   12.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    6.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    6.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   11.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    9.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8398   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3756   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    8.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    4.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5542    6.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    2.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    5.8568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 13  1  2  0  0  0  0
 20  1  1  0  0  0  0
  2  3  1  0  0  0  0
 31  2  1  0  0  0  0
  2 49  1  1  0  0  0
  8  2  1  0  0  0  0
 34  3  1  0  0  0  0
  3 51  1  6  0  0  0
  4  8  1  0  0  0  0
 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
  4 50  1  1  0  0  0
  5 10  1  0  0  0  0
 16  5  1  0  0  0  0
  5 22  1  1  0  0  0
  6 12  1  0  0  0  0
 17  6  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
 18  7  1  0  0  0  0
  8 15  1  0  0  0  0
  8 59  1  6  0  0  0
  9 22  1  0  0  0  0
 11  9  1  0  0  0  0
 14  9  1  0  0  0  0
  9 62  1  1  0  0  0
 10 29  1  0  0  0  0
 12 10  1  0  0  0  0
 10 61  1  6  0  0  0
 15 13  1  0  0  0  0
 21 14  1  0  0  0  0
 14 44  1  1  0  0  0
 36 15  2  0  0  0  0
 16 46  1  6  0  0  0
 16 17  1  0  0  0  0
 17 45  1  1  0  0  0
 18 21  1  0  0  0  0
 18 47  1  1  0  0  0
 23 19  1  0  0  0  0
 19 63  1  6  0  0  0
 19 35  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 20 60  1  6  0  0  0
 21 48  1  6  0  0  0
 55 23  1  0  0  0  0
 56 23  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  1  0  0  0
 24 57  1  6  0  0  0
 39 24  1  0  0  0  0
 37 26  1  0  0  0  0
 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
 42 27  2  0  0  0  0
 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
 35 31  1  0  0  0  0
 43 32  2  0  0  0  0
 54 32  1  0  0  0  0
 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (796)
1730

>  <Formula> (796)
C42H68N2O16

>  <MolWeight> (796)
856.99312

>  <Cat> (796)
S3622

>  <Name> (796)
Diammonium Glycyrrhizinate

>  <Synonyms> (796)
N/A

>  <Target> (796)
Immunology & Inflammation related

>  <Form> (796)
ammonium salt

>  <CAS> (796)
79165-06-3

>  <URL> (796)
http://selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3613 Scoparone.cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (797)
1732

>  <Formula> (797)
C11H10O4

>  <MolWeight> (797)
206.1947

>  <Cat> (797)
S3613

>  <Name> (797)
Scoparone

>  <Synonyms> (797)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (797)
Others

>  <Form> (797)
free base

>  <CAS> (797)
120-08-1

>  <URL> (797)
http://selleckchem.com/products/scoparone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (798)
1734

>  <Formula> (798)
C9H10O5

>  <MolWeight> (798)
198.1727

>  <Cat> (798)
S3629

>  <Name> (798)
Syringic acid

>  <Synonyms> (798)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (798)
Antioxidant

>  <Form> (798)
free base

>  <CAS> (798)
530-57-4

>  <URL> (798)
http://selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (799)
1735

>  <Formula> (799)
C9H10O4

>  <MolWeight> (799)
182.1733

>  <Cat> (799)
S3630

>  <Name> (799)
Methyl Vanillate

>  <Synonyms> (799)
N/A

>  <Target> (799)
Wnt/beta-catenin

>  <Form> (799)
free base

>  <CAS> (799)
3943-74-6

>  <URL> (799)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (800)
1736

>  <Formula> (800)
C10H13N5O3

>  <MolWeight> (800)
251.24192

>  <Cat> (800)
S3610

>  <Name> (800)
Cordycepin

>  <Synonyms> (800)
3'-Deoxyadenosine

>  <Target> (800)
MMP

>  <Form> (800)
free base

>  <CAS> (800)
73-03-0

>  <URL> (800)
http://selleckchem.com/products/cordycepin.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (801)
1738

>  <Formula> (801)
C7H5NO4

>  <MolWeight> (801)
167.1189

>  <Cat> (801)
S3624

>  <Name> (801)
Quinolinic acid

>  <Synonyms> (801)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (801)
NMDAR

>  <Form> (801)
free base

>  <CAS> (801)
89-00-9

>  <URL> (801)
http://selleckchem.com/products/quinolinic-acid.html

$$$$
S3625 Tyramine.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (802)
1739

>  <Formula> (802)
C8H11NO

>  <MolWeight> (802)
137.17904

>  <Cat> (802)
S3625

>  <Name> (802)
Tyramine

>  <Synonyms> (802)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (802)
TAAR

>  <Form> (802)
free base

>  <CAS> (802)
51-67-2

>  <URL> (802)
http://selleckchem.com/products/tyramine.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (803)
1741

>  <Formula> (803)
C10H12N2

>  <MolWeight> (803)
160.21568

>  <Cat> (803)
S3627

>  <Name> (803)
Tryptamine

>  <Synonyms> (803)
N/A

>  <Target> (803)
TAAR

>  <Form> (803)
free base

>  <CAS> (803)
61-54-1

>  <URL> (803)
http://selleckchem.com/products/tryptamine.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (804)
1743

>  <Formula> (804)
C5H8N2O2

>  <MolWeight> (804)
128.12922

>  <Cat> (804)
S3702

>  <Name> (804)
Dihydrothymine

>  <Synonyms> (804)
N/A

>  <Target> (804)
Nucleoside Analog/Antimetabolite

>  <Form> (804)
free base

>  <CAS> (804)
696-04-8

>  <URL> (804)
http://selleckchem.com/products/dihydrothymine.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (805)
1747

>  <Formula> (805)
C9H6O3

>  <MolWeight> (805)
162.14214

>  <Cat> (805)
S3675

>  <Name> (805)
Umbelliferone

>  <Synonyms> (805)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (805)
Immunology & Inflammation related

>  <Form> (805)
free base

>  <CAS> (805)
93-35-6

>  <URL> (805)
http://selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (806)
1748

>  <Formula> (806)
C9H9N3O2

>  <MolWeight> (806)
191.18666

>  <Cat> (806)
S3676

>  <Name> (806)
Carbendazim

>  <Synonyms> (806)
Mercarzole, Carbendazole

>  <Target> (806)
Fungal

>  <Form> (806)
free base

>  <CAS> (806)
10605-21-7

>  <URL> (806)
http://selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (807)
1749

>  <Formula> (807)
C9H8O2

>  <MolWeight> (807)
148.15862

>  <Cat> (807)
S3677

>  <Name> (807)
Cinnamic acid

>  <Synonyms> (807)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid, Benzenepropenoic acid, Isocinnamic acid

>  <Target> (807)
Others

>  <Form> (807)
free base

>  <CAS> (807)
140-10-3

>  <URL> (807)
http://selleckchem.com/products/cinnamic-acid.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (808)
1751

>  <Formula> (808)
C3H5NO4

>  <MolWeight> (808)
119.0761

>  <Cat> (808)
S3652

>  <Name> (808)
3-Nitropropionic acid

>  <Synonyms> (808)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (808)
Dehydrogenase

>  <Form> (808)
free base

>  <CAS> (808)
504-88-1

>  <URL> (808)
http://selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/04192409502D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  2  0  0  0  0
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 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
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 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (809)
1752

>  <Formula> (809)
C30H49N9O9

>  <MolWeight> (809)
679.76496

>  <Cat> (809)
S3668

>  <Name> (809)
Thymopentin

>  <Synonyms> (809)
TP5

>  <Target> (809)
Immunology & Inflammation related

>  <Form> (809)
free base

>  <CAS> (809)
69558-55-0

>  <URL> (809)
http://selleckchem.com/products/thymopentin.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6071    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8594    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8341    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
 17 10  1  0  0  0  0
 21 10  2  0  0  0  0
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 25 14  1  0  0  0  0
 23 15  1  0  0  0  0
 18 22  1  0  0  0  0
 26 19  1  0  0  0  0
 24 20  1  0  0  0  0
 28 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (810)
1754

>  <Formula> (810)
C20H25ClN2O5

>  <MolWeight> (810)
408.8759

>  <Cat> (810)
S3674

>  <Name> (810)
Levamlodipine

>  <Synonyms> (810)
S-amlodipine

>  <Target> (810)
Calcium Channel

>  <Form> (810)
free base

>  <CAS> (810)
103129-82-4

>  <URL> (810)
http://selleckchem.com/products/levamlodipine.html

$$$$
S3665 Trolox.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (811)
1755

>  <Formula> (811)
C14H18O4

>  <MolWeight> (811)
250.29032

>  <Cat> (811)
S3665

>  <Name> (811)
Trolox

>  <Synonyms> (811)
N/A

>  <Target> (811)
Vitamin

>  <Form> (811)
free base

>  <CAS> (811)
53188-07-1

>  <URL> (811)
http://selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (812)
1756

>  <Formula> (812)
C19H22ClNO

>  <MolWeight> (812)
315.83708

>  <Cat> (812)
S3120

>  <Name> (812)
Doxepin HCl

>  <Synonyms> (812)
N/A

>  <Target> (812)
Histamine Receptor

>  <Form> (812)
hydrochloride

>  <CAS> (812)
1229-29-4

>  <URL> (812)
http://selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (813)
1757

>  <Formula> (813)
C15H18ClN3O

>  <MolWeight> (813)
291.77592

>  <Cat> (813)
S3660

>  <Name> (813)
Uniconazole (S 3307D)

>  <Synonyms> (813)
XE 1019D

>  <Target> (813)
P450 (e.g. CYP17)

>  <Form> (813)
free base

>  <CAS> (813)
83657-22-1

>  <URL> (813)
http://selleckchem.com/products/uniconazole.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (814)
1758

>  <Formula> (814)
C11H14ClN

>  <MolWeight> (814)
195.68856

>  <Cat> (814)
S3690

>  <Name> (814)
Pargyline hydrochloride

>  <Synonyms> (814)
Pargylamine hydrochloride

>  <Target> (814)
MAO

>  <Form> (814)
hydrochloride

>  <CAS> (814)
306-07-0

>  <URL> (814)
http://selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (815)
1759

>  <Formula> (815)
C5H4N4O2

>  <MolWeight> (815)
152.11086

>  <Cat> (815)
S3693

>  <Name> (815)
2,6-Dihydroxypurine

>  <Synonyms> (815)
Xanthine, Isoxanthine

>  <Target> (815)
Others

>  <Form> (815)
free base

>  <CAS> (815)
69-89-6

>  <URL> (815)
http://selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (816)
1760

>  <Formula> (816)
C4H6N4O

>  <MolWeight> (816)
126.11664

>  <Cat> (816)
S3688

>  <Name> (816)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (816)
DAHP

>  <Target> (816)
GTPCH

>  <Form> (816)
free base

>  <CAS> (816)
56-06-4

>  <URL> (816)
http://selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3726 Selexipag.cdx
csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
   15.7696    4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    4.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7750    2.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9793    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944    4.2650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4991    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8898    5.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4096    3.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    4.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    4.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    7.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    7.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    4.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    2.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 22 30  1  0  0  0  0
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (817)
1764

>  <Formula> (817)
C26H32N4O4S

>  <MolWeight> (817)
496.62168

>  <Cat> (817)
S3726

>  <Name> (817)
Selexipag

>  <Synonyms> (817)
NS-304, ACT-293987

>  <Target> (817)
Prostaglandin Receptor

>  <Form> (817)
free base

>  <CAS> (817)
475086-01-2

>  <URL> (817)
http://selleckchem.com/products/selexipag.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/04192409502D

 54 60  0  0  0  0  0  0  0  0999 V2000
    7.4375    4.8927    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4375    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    5.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1375    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    7.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3049    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0211    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    8.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    5.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4072    5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4115    4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4614    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5237    6.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (818)
1765

>  <Formula> (818)
C38H50N6O9S

>  <MolWeight> (818)
766.9034

>  <Cat> (818)
S3728

>  <Name> (818)
Grazoprevir

>  <Synonyms> (818)
MK5172

>  <Target> (818)
HCV Protease

>  <Form> (818)
free base

>  <CAS> (818)
1350514-68-9

>  <URL> (818)
http://selleckchem.com/products/grazoprevir.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    6.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    5.5706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 10  1  0  0  0  0
  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (819)
1767

>  <Formula> (819)
C9H12Cl2N4O2

>  <MolWeight> (819)
279.12318

>  <Cat> (819)
S3731

>  <Name> (819)
Tipiracil hydrochloride

>  <Synonyms> (819)
MA-1 hydrochloride

>  <Target> (819)
Phosphorylase,Thymidylate Synthase

>  <Form> (819)
hydrochloride

>  <CAS> (819)
183204-72-0

>  <URL> (819)
http://selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (820)
1773

>  <Formula> (820)
C13H11NO3

>  <MolWeight> (820)
229.23134

>  <Cat> (820)
S3641

>  <Name> (820)
Osalmid

>  <Synonyms> (820)
N/A

>  <Target> (820)
DNA/RNA Synthesis,RNR

>  <Form> (820)
free base

>  <CAS> (820)
526-18-1

>  <URL> (820)
http://selleckchem.com/products/osalmid.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.8448    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.8169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (821)
1775

>  <Formula> (821)
C9H14N2O4S

>  <MolWeight> (821)
246.28346

>  <Cat> (821)
S3647

>  <Name> (821)
Mafenide Acetate

>  <Synonyms> (821)
N/A

>  <Target> (821)
Carbonic Anhydrase

>  <Form> (821)
acetate

>  <CAS> (821)
13009-99-9

>  <URL> (821)
http://selleckchem.com/products/mafenide-acetate.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (822)
1777

>  <Formula> (822)
C4H6N4O

>  <MolWeight> (822)
126.11664

>  <Cat> (822)
S3651

>  <Name> (822)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (822)
N/A

>  <Target> (822)
Others

>  <Form> (822)
free base

>  <CAS> (822)
360-97-4

>  <URL> (822)
http://selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (823)
1782

>  <Formula> (823)
C12H11N5O

>  <MolWeight> (823)
241.24864

>  <Cat> (823)
S3658

>  <Name> (823)
O6-Benzylguanine

>  <Synonyms> (823)
O6-BG

>  <Target> (823)
DNA alkylator

>  <Form> (823)
free base

>  <CAS> (823)
19916-73-5

>  <URL> (823)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (824)
1783

>  <Formula> (824)
C23H31FO6

>  <MolWeight> (824)
422.4870432

>  <Cat> (824)
S3659

>  <Name> (824)
Fludrocortisone acetate

>  <Synonyms> (824)
9¦Á-fluorocortisol acetate

>  <Target> (824)
Others

>  <Form> (824)
free base

>  <CAS> (824)
514-36-3

>  <URL> (824)
http://selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (825)
1785

>  <Formula> (825)
C15H14N4O2S

>  <MolWeight> (825)
314.36226

>  <Cat> (825)
S3673

>  <Name> (825)
Sulfaphenazole

>  <Synonyms> (825)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (825)
P450 (e.g. CYP17)

>  <Form> (825)
free base

>  <CAS> (825)
526-08-9

>  <URL> (825)
http://selleckchem.com/products/sulfaphenazole.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (826)
1787

>  <Formula> (826)
C24H40O5

>  <MolWeight> (826)
408.5714

>  <Cat> (826)
S3742

>  <Name> (826)
Cholic acid

>  <Synonyms> (826)
N/A

>  <Target> (826)
Others

>  <Form> (826)
free base

>  <CAS> (826)
81-25-4

>  <URL> (826)
http://selleckchem.com/products/cholic-acid.html

$$$$
S3683 Methylmalonate.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (827)
1788

>  <Formula> (827)
C4H6O4

>  <MolWeight> (827)
118.08804

>  <Cat> (827)
S3683

>  <Name> (827)
Methylmalonate

>  <Synonyms> (827)
Methylmalonic acid, Isosuccinic Acid, NSC 25201, MMA

>  <Target> (827)
Others

>  <Form> (827)
free base

>  <CAS> (827)
516-05-2

>  <URL> (827)
http://selleckchem.com/products/methylmalonate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/04192409502D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (828)
1790

>  <Formula> (828)
C7H22Cl3N3

>  <MolWeight> (828)
254.62868

>  <Cat> (828)
S3653

>  <Name> (828)
Spermidine trihydrochloride

>  <Synonyms> (828)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (828)
Autophagy,NMDAR

>  <Form> (828)
trihydrochloride

>  <CAS> (828)
334-50-9

>  <URL> (828)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/04192409502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1794

>  <Formula> (829)
C22H24O4S

>  <MolWeight> (829)
384.48856

>  <Cat> (829)
S3720

>  <Name> (829)
Elafibranor

>  <Synonyms> (829)
GFT505

>  <Target> (829)
PPAR

>  <Form> (829)
free base

>  <CAS> (829)
923978-27-2

>  <URL> (829)
http://selleckchem.com/products/elafibranor.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/04192409502D

 65 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    6.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5497    6.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3268    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    5.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    4.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    7.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5791    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    9.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    9.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    6.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5331    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5680    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
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 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 15 16  1  0  0  0  0
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 52 53  1  0  0  0  0
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 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (830)
1797

>  <Formula> (830)
C49H54N8O8

>  <MolWeight> (830)
883.00186

>  <Cat> (830)
S3724

>  <Name> (830)
Velpatasvir

>  <Synonyms> (830)
GS-5816,VEL

>  <Target> (830)
COVID-19,HCV Protease

>  <Form> (830)
free base

>  <CAS> (830)
1377049-84-7

>  <URL> (830)
http://selleckchem.com/products/velpatasvir.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (831)
1804

>  <Formula> (831)
C12H15NO4

>  <MolWeight> (831)
237.2518

>  <Cat> (831)
S3707

>  <Name> (831)
Ethopabate

>  <Synonyms> (831)
Ethyl pabate

>  <Target> (831)
Parasite

>  <Form> (831)
free base

>  <CAS> (831)
59-06-3

>  <URL> (831)
http://selleckchem.com/products/ethopabate.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (832)
1808

>  <Formula> (832)
C27H40O3

>  <MolWeight> (832)
412.6047

>  <Cat> (832)
S3739

>  <Name> (832)
Calcipotriene

>  <Synonyms> (832)
Calcipotriol, MC903

>  <Target> (832)
Vitamin

>  <Form> (832)
free base

>  <CAS> (832)
112965-21-6

>  <URL> (832)
http://selleckchem.com/products/calcipotriene.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (833)
1810

>  <Formula> (833)
C6H14ClNO5

>  <MolWeight> (833)
215.63206

>  <Cat> (833)
S3694

>  <Name> (833)
Glucosamine hydrochloride

>  <Synonyms> (833)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (833)
Others

>  <Form> (833)
hydrochloride

>  <CAS> (833)
66-84-2

>  <URL> (833)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/04192409502D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (834)
1811

>  <Formula> (834)
C27H45N5O5

>  <MolWeight> (834)
519.6767

>  <Cat> (834)
S3733

>  <Name> (834)
Boceprevir

>  <Synonyms> (834)
EBP 520, SCH 503034

>  <Target> (834)
COVID-19,HCV Protease

>  <Form> (834)
free base

>  <CAS> (834)
394730-60-0

>  <URL> (834)
http://selleckchem.com/products/boceprevir.html

$$$$
S3628 BHQ.cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (835)
1815

>  <Formula> (835)
C14H22O2

>  <MolWeight> (835)
222.32328

>  <Cat> (835)
S3628

>  <Name> (835)
BHQ

>  <Synonyms> (835)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (835)
ADC Cytotoxin,ATPase

>  <Form> (835)
free base

>  <CAS> (835)
88-58-4

>  <URL> (835)
http://selleckchem.com/products/bhq.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/04192409502D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6552    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0253    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.4059    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.6020    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1500    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    2.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5056    2.1006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (836)
1817

>  <Formula> (836)
C15H10I4NNaO4

>  <MolWeight> (836)
798.85185

>  <Cat> (836)
S3747

>  <Name> (836)
Levothyroxine sodium

>  <Synonyms> (836)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (836)
THR

>  <Form> (836)
sodium salt

>  <CAS> (836)
55-03-8

>  <URL> (836)
http://selleckchem.com/products/levothyroxine-sodium.html

$$$$
S3729 Iron sucrose.cdx
csChFnd80/04192409502D

 44 39  0  0  0  0  0  0  0  0999 V2000
   10.7681   12.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9806   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5557   11.3178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7681   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9806    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054   11.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1930   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4054    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   12.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8303   11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   13.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0428   12.0178    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8303    9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6103    6.2300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8228    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2476    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0352    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2476    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6725    8.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974    6.9300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.8849    4.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0848    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6599    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8724    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2972    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0848    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2972    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (837)
1818

>  <Formula> (837)
C18H24Fe2O24

>  <MolWeight> (837)
736.05876

>  <Cat> (837)
S3729

>  <Name> (837)
Iron sucrose

>  <Synonyms> (837)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (837)
Others

>  <Form> (837)
Iron saccharate

>  <CAS> (837)
8047-67-4

>  <URL> (837)
http://selleckchem.com/products/iron-sucrose.html

$$$$
Colchicine.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (838)
1823

>  <Formula> (838)
C22H25NO6

>  <MolWeight> (838)
399.437

>  <Cat> (838)
S2284

>  <Name> (838)
Colchicine (NSC 757)

>  <Synonyms> (838)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (838)
Microtubule Associated

>  <Form> (838)
free base

>  <CAS> (838)
64-86-8

>  <URL> (838)
http://selleckchem.com/products/colchicine.html

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (839)
1827

>  <Formula> (839)
C9H9BrO2

>  <MolWeight> (839)
229.07056

>  <Cat> (839)
S3678

>  <Name> (839)
PTP Inhibitor II

>  <Synonyms> (839)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (839)
phosphatase

>  <Form> (839)
free base

>  <CAS> (839)
2632-13-5

>  <URL> (839)
http://selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (840)
1829

>  <Formula> (840)
C9H8O3

>  <MolWeight> (840)
164.15802

>  <Cat> (840)
S4759

>  <Name> (840)
p-Coumaric Acid

>  <Synonyms> (840)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid, para-Coumaric Acid

>  <Target> (840)
Anti-infection

>  <Form> (840)
free base

>  <CAS> (840)
501-98-4

>  <URL> (840)
http://selleckchem.com/products/p-coumaric-acid.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/04192409502D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (841)
1832

>  <Formula> (841)
C26H45NO6S

>  <MolWeight> (841)
499.7036

>  <Cat> (841)
S3654

>  <Name> (841)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (841)
N/A

>  <Target> (841)
Mitochondrial Metabolism

>  <Form> (841)
free base

>  <CAS> (841)
14605-22-2

>  <URL> (841)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (842)
1836

>  <Formula> (842)
C15H12O4

>  <MolWeight> (842)
256.25338

>  <Cat> (842)
S3941

>  <Name> (842)
Pinocembrin

>  <Synonyms> (842)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (842)
ADC Cytotoxin,Anti-infection

>  <Form> (842)
free base

>  <CAS> (842)
480-39-7

>  <URL> (842)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (843)
1838

>  <Formula> (843)
C11H12O5

>  <MolWeight> (843)
224.20998

>  <Cat> (843)
S3981

>  <Name> (843)
Sinapinic Acid

>  <Synonyms> (843)
Sinapic acid

>  <Target> (843)
ACE,HDAC

>  <Form> (843)
free base

>  <CAS> (843)
530-59-6

>  <URL> (843)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (844)
1839

>  <Formula> (844)
C15H24O

>  <MolWeight> (844)
220.35046

>  <Cat> (844)
S3983

>  <Name> (844)
Caryophyllene oxide

>  <Synonyms> (844)
N/A

>  <Target> (844)
Others

>  <Form> (844)
free base

>  <CAS> (844)
1139-30-6

>  <URL> (844)
http://selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (845)
1840

>  <Formula> (845)
C18H22O4

>  <MolWeight> (845)
302.36488

>  <Cat> (845)
S3984

>  <Name> (845)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (845)
N/A

>  <Target> (845)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (845)
free base

>  <CAS> (845)
500-38-9

>  <URL> (845)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (846)
1841

>  <Formula> (846)
C10H18O

>  <MolWeight> (846)
154.24932

>  <Cat> (846)
S3959

>  <Name> (846)
(+)-Borneol

>  <Synonyms> (846)
N/A

>  <Target> (846)
GABA Receptor

>  <Form> (846)
free base

>  <CAS> (846)
464-43-7

>  <URL> (846)
http://selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    1.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (847)
1843

>  <Formula> (847)
C16H18ClNO3

>  <MolWeight> (847)
307.77202

>  <Cat> (847)
S3960

>  <Name> (847)
Higenamine hydrochloride

>  <Synonyms> (847)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (847)
Adrenergic Receptor

>  <Form> (847)
hydrochloride

>  <CAS> (847)
11041-94-4

>  <URL> (847)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (848)
1844

>  <Formula> (848)
C6H13NO4

>  <MolWeight> (848)
163.17172

>  <Cat> (848)
S3839

>  <Name> (848)
1-Deoxynojirimycin

>  <Synonyms> (848)
duvoglustat, moranolin

>  <Target> (848)
Carbohydrate Metabolism

>  <Form> (848)
free base

>  <CAS> (848)
19130-96-2

>  <URL> (848)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (849)
1847

>  <Formula> (849)
C13H13ClN2O

>  <MolWeight> (849)
248.70812

>  <Cat> (849)
S3817

>  <Name> (849)
Harmine hydrochloride

>  <Synonyms> (849)
Telepathine hydrochloride

>  <Target> (849)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (849)
hydrochloride

>  <CAS> (849)
343-27-1

>  <URL> (849)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (850)
1850

>  <Formula> (850)
C24H32O6

>  <MolWeight> (850)
416.50728

>  <Cat> (850)
S3822

>  <Name> (850)
Schisandrin A

>  <Synonyms> (850)
Deoxyschizandrin, Wuweizisu A

>  <Target> (850)
AdipoR

>  <Form> (850)
free base

>  <CAS> (850)
61281-38-7

>  <URL> (850)
http://selleckchem.com/products/schisandrin-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (851)
1852

>  <Formula> (851)
C21H20O11

>  <MolWeight> (851)
448.3769

>  <Cat> (851)
S3824

>  <Name> (851)
Quercitrin

>  <Synonyms> (851)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (851)
Immunology & Inflammation related

>  <Form> (851)
free base

>  <CAS> (851)
522-12-3

>  <URL> (851)
http://selleckchem.com/products/quercitrin.html

$$$$
S3825 Glycitin.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    4.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5845    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391    4.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    6.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7969    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (852)
1853

>  <Formula> (852)
C22H22O10

>  <MolWeight> (852)
446.40408

>  <Cat> (852)
S3825

>  <Name> (852)
Glycitin

>  <Synonyms> (852)
Glycitein-7-¦Â-O-glucoside

>  <Target> (852)
Others

>  <Form> (852)
free base

>  <CAS> (852)
40246-10-4

>  <URL> (852)
http://selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1854

>  <Formula> (853)
C8H10O3

>  <MolWeight> (853)
154.1632

>  <Cat> (853)
S3826

>  <Name> (853)
Hydroxytyrosol

>  <Synonyms> (853)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (853)
Others

>  <Form> (853)
free base

>  <CAS> (853)
10597-60-1

>  <URL> (853)
http://selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (854)
1855

>  <Formula> (854)
C10H18O3

>  <MolWeight> (854)
186.24812

>  <Cat> (854)
S3827

>  <Name> (854)
Royal jelly acid

>  <Synonyms> (854)
10-Hydroxy-trans-2-decenoic acid, 10H2DA

>  <Target> (854)
IFN

>  <Form> (854)
free base

>  <CAS> (854)
14113-05-4

>  <URL> (854)
http://selleckchem.com/products/royal-jelly-acid.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (855)
1857

>  <Formula> (855)
C15H20O2

>  <MolWeight> (855)
232.3181

>  <Cat> (855)
S3829

>  <Name> (855)
Isoalantolactone

>  <Synonyms> (855)
N/A

>  <Target> (855)
Apoptosis related,Fungal

>  <CAS> (855)
470-17-7

>  <URL> (855)
http://selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/04192409502D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (856)
1858

>  <Formula> (856)
C30H18O10

>  <MolWeight> (856)
538.45792

>  <Cat> (856)
S3833

>  <Name> (856)
Amentoflavone

>  <Synonyms> (856)
Didemethyl Ginkgetin

>  <Target> (856)
P450 (e.g. CYP17)

>  <Form> (856)
free base

>  <CAS> (856)
1617-53-4

>  <URL> (856)
http://selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/04192409502D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
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 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (857)
1859

>  <Formula> (857)
C40H52O4

>  <MolWeight> (857)
596.83848

>  <Cat> (857)
S3834

>  <Name> (857)
Astaxanthin

>  <Synonyms> (857)
¦Â-Carotene-4,4'-dione, Trans-Astaxanthin

>  <Target> (857)
PPAR

>  <Form> (857)
free base

>  <CAS> (857)
472-61-7

>  <URL> (857)
http://selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
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 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (858)
1860

>  <Formula> (858)
C17H26O10

>  <MolWeight> (858)
390.38234

>  <Cat> (858)
S3835

>  <Name> (858)
Loganin

>  <Synonyms> (858)
Loganoside

>  <Target> (858)
AChR,BACE,BChE

>  <Form> (858)
free base

>  <CAS> (858)
18524-94-2

>  <URL> (858)
http://selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (859)
1861

>  <Formula> (859)
C17H26O4

>  <MolWeight> (859)
294.38594

>  <Cat> (859)
S3836

>  <Name> (859)
6-Gingerol

>  <Synonyms> (859)
N/A

>  <Target> (859)
Apoptosis related

>  <Form> (859)
free base

>  <CAS> (859)
23513-14-6

>  <URL> (859)
http://selleckchem.com/products/6-gingerol.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/04192409502D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (860)
1866

>  <Formula> (860)
C40H58O4

>  <MolWeight> (860)
602.88612

>  <Cat> (860)
S3957

>  <Name> (860)
Gamma-Oryzanol

>  <Synonyms> (860)
N/A

>  <Target> (860)
DNA Methyltransferase

>  <Form> (860)
free base

>  <CAS> (860)
11042-64-1

>  <URL> (860)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (861)
1868

>  <Formula> (861)
C5H9N3

>  <MolWeight> (861)
111.14506

>  <Cat> (861)
S3968

>  <Name> (861)
Histamine

>  <Synonyms> (861)
N/A

>  <Target> (861)
Histamine Receptor

>  <Form> (861)
free base

>  <CAS> (861)
51-45-6

>  <URL> (861)
http://selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (862)
1869

>  <Formula> (862)
C19H17NaO6S

>  <MolWeight> (862)
396.38945

>  <Cat> (862)
S3766

>  <Name> (862)
Tanshinone IIA sulfonate sodium

>  <Synonyms> (862)
N/A

>  <Target> (862)
Calcium Channel,P2 Receptor,P450 (e.g. CYP17)

>  <Form> (862)
sodium salt

>  <CAS> (862)
69659-80-9

>  <URL> (862)
http://selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (863)
1871

>  <Formula> (863)
C7H13NO2

>  <MolWeight> (863)
143.18362

>  <Cat> (863)
S3771

>  <Name> (863)
Stachydrine

>  <Synonyms> (863)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (863)
NF-¦ÊB

>  <Form> (863)
inner salt

>  <CAS> (863)
471-87-4

>  <URL> (863)
http://selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (864)
1872

>  <Formula> (864)
C8H10O2

>  <MolWeight> (864)
138.1638

>  <Cat> (864)
S3773

>  <Name> (864)
Tyrosol

>  <Synonyms> (864)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (864)
NF-¦ÊB

>  <Form> (864)
free base

>  <CAS> (864)
501-94-0

>  <URL> (864)
http://selleckchem.com/products/tyrosol.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (865)
1878

>  <Formula> (865)
C19H24ClNO4

>  <MolWeight> (865)
365.85116

>  <Cat> (865)
S3758

>  <Name> (865)
Sinomenine hydrochloride

>  <Synonyms> (865)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (865)
Autophagy,Immunology & Inflammation related

>  <Form> (865)
hydrochloride

>  <CAS> (865)
6080-33-7

>  <URL> (865)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (866)
1879

>  <Formula> (866)
C10H10O4

>  <MolWeight> (866)
194.184

>  <Cat> (866)
S3764

>  <Name> (866)
Isoferulic Acid

>  <Synonyms> (866)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (866)
Adrenergic Receptor

>  <Form> (866)
free base

>  <CAS> (866)
537-73-5

>  <URL> (866)
http://selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (867)
1880

>  <Formula> (867)
C16H20O9

>  <MolWeight> (867)
356.3246

>  <Cat> (867)
S3777

>  <Name> (867)
Gentiopicroside

>  <Synonyms> (867)
Gentiopicrin

>  <Target> (867)
P450 (e.g. CYP17)

>  <Form> (867)
free base

>  <CAS> (867)
20831-76-9

>  <URL> (867)
http://selleckchem.com/products/gentiopicroside.html

$$$$
S3782 Neomangiferin.cdx
csChFnd80/04192409502D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4727    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675    2.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8297    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    4.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6223    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    2.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3233    4.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8532    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    4.2295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8279    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2819    6.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8141    4.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1042    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    4.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739    6.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    6.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0414    4.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    6.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8504    6.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    8.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    8.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 15  9  1  1  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 29 25  1  1  0  0  0
 26 30  1  6  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 35 39  1  1  0  0  0
 35 37  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (868)
1881

>  <Formula> (868)
C25H28O16

>  <MolWeight> (868)
584.48022

>  <Cat> (868)
S3782

>  <Name> (868)
Neomangiferin

>  <Synonyms> (868)
Mangiferin 7-glucoside

>  <Target> (868)
Others

>  <Form> (868)
free base

>  <CAS> (868)
64809-67-2

>  <URL> (868)
http://selleckchem.com/products/neomangiferin.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/04192409502D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    9.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   12.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   12.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7774    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6199   13.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6351   10.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   14.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796   13.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 12  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
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 21 28  1  0  0  0  0
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 22 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (869)
1882

>  <Formula> (869)
C35H46O20

>  <MolWeight> (869)
786.72774

>  <Cat> (869)
S3783

>  <Name> (869)
Echinacoside

>  <Synonyms> (869)
N/A

>  <Target> (869)
Tyrosinase

>  <Form> (869)
free base

>  <CAS> (869)
82854-37-3

>  <URL> (869)
http://selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/04192409502D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (870)
1883

>  <Formula> (870)
C26H30O7

>  <MolWeight> (870)
454.5122

>  <Cat> (870)
S3784

>  <Name> (870)
Obacunone (AI3-37934)

>  <Synonyms> (870)
CCRIS 8657

>  <Target> (870)
Aromatase,Nrf2

>  <Form> (870)
free base

>  <CAS> (870)
751-03-1

>  <URL> (870)
http://selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (871)
1884

>  <Formula> (871)
C20H20O4

>  <MolWeight> (871)
324.3704

>  <Cat> (871)
S3786

>  <Name> (871)
Glabridin

>  <Synonyms> (871)
Q-100692, KB-289522, LS-176045

>  <Target> (871)
GABA Receptor,PPAR

>  <Form> (871)
free base

>  <CAS> (871)
59870-68-7

>  <URL> (871)
http://selleckchem.com/products/glabridin.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/04192409502D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.2829    7.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2829    6.3171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    9.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    9.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   10.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   10.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   10.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7004    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2787   11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7004    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726   12.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   10.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231   12.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4960   12.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6163    1.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0817    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   14.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   14.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   11.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3386    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   14.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2013    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   12.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5526   10.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 13  8  1  1  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
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 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
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 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  6  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
 33 42  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (872)
1886

>  <Formula> (872)
C32H46O16

>  <MolWeight> (872)
686.69804

>  <Cat> (872)
S3780

>  <Name> (872)
Secoisolariciresinol diglucoside

>  <Synonyms> (872)
N/A

>  <Target> (872)
Immunology & Inflammation related

>  <Form> (872)
free base

>  <CAS> (872)
148244-82-0

>  <URL> (872)
http://selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    0.7210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6820    5.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    6.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8389    6.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8020    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4396    5.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5178    7.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177    7.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9605    6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (873)
1887

>  <Formula> (873)
C27H39NO2

>  <MolWeight> (873)
409.60406

>  <Cat> (873)
S3911

>  <Name> (873)
Veratramine

>  <Synonyms> (873)
NSC 17821, NSC 23880

>  <Target> (873)
Sodium Channel

>  <Form> (873)
free base

>  <CAS> (873)
60-70-8

>  <URL> (873)
http://selleckchem.com/products/veratramine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (874)
1889

>  <Formula> (874)
C17H14O5

>  <MolWeight> (874)
298.29006

>  <Cat> (874)
S3918

>  <Name> (874)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (874)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether; 4',7-dimethylapigenin

>  <Target> (874)
Carbohydrate Metabolism

>  <Form> (874)
free base

>  <CAS> (874)
5128-44-9

>  <URL> (874)
http://selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (875)
1890

>  <Formula> (875)
C15H12O4

>  <MolWeight> (875)
256.25338

>  <Cat> (875)
S3929

>  <Name> (875)
Liquiritigenin

>  <Synonyms> (875)
4',7-Dihydroxyflavanone

>  <Target> (875)
Estrogen/progestogen Receptor

>  <Form> (875)
free base

>  <CAS> (875)
578-86-9

>  <URL> (875)
http://selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (876)
1891

>  <Formula> (876)
C21H22O9

>  <MolWeight> (876)
418.39398

>  <Cat> (876)
S3930

>  <Name> (876)
Liquiritin

>  <Synonyms> (876)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (876)
AKR1C

>  <Form> (876)
free base

>  <CAS> (876)
551-15-5

>  <URL> (876)
http://selleckchem.com/products/liquiritin.html

$$$$
S3754 4-Hydroxybenzoic acid.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (877)
1894

>  <Formula> (877)
C7H6O3

>  <MolWeight> (877)
138.12074

>  <Cat> (877)
S3754

>  <Name> (877)
4-Hydroxybenzoic acid

>  <Synonyms> (877)
p-hydroxybenzoic acid, PHBA, para-Hydroxybenzoic acid, 4-hydroxybenzoate

>  <Target> (877)
Others

>  <Form> (877)
free base

>  <CAS> (877)
99-96-7

>  <URL> (877)
http://selleckchem.com/products/4-hydroxybenzoic-acid.html

$$$$
S3755 Betaine.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (878)
1895

>  <Formula> (878)
C5H11NO2

>  <MolWeight> (878)
117.14634

>  <Cat> (878)
S3755

>  <Name> (878)
Betaine

>  <Synonyms> (878)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (878)
Others

>  <Form> (878)
inner salt

>  <CAS> (878)
107-43-7

>  <URL> (878)
http://selleckchem.com/products/betaine.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (879)
1896

>  <Formula> (879)
C10H12N4O4

>  <MolWeight> (879)
252.22668

>  <Cat> (879)
S3757

>  <Name> (879)
2'-Deoxyinosine

>  <Synonyms> (879)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (879)
Others

>  <Form> (879)
free base

>  <CAS> (879)
890-38-0

>  <URL> (879)
http://selleckchem.com/products/2-deoxyinosine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (880)
1897

>  <Formula> (880)
C30H48O4

>  <MolWeight> (880)
472.69972

>  <Cat> (880)
S3837

>  <Name> (880)
Echinocystic acid

>  <Synonyms> (880)
N/A

>  <Target> (880)
Immunology & Inflammation related

>  <Form> (880)
free base

>  <CAS> (880)
510-30-5

>  <URL> (880)
http://selleckchem.com/products/echinocystic-acid.html

$$$$
S3844 Rosavin.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2707    3.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4805    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    2.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    3.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4812    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    2.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968    4.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    3.5067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    5.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.2031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4171    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5343    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0018    3.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7467    4.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9595    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9556    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1675    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1684    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (881)
1898

>  <Formula> (881)
C20H28O10

>  <MolWeight> (881)
428.43032

>  <Cat> (881)
S3844

>  <Name> (881)
Rosavin

>  <Synonyms> (881)
N/A

>  <Target> (881)
Others

>  <Form> (881)
free base

>  <CAS> (881)
84954-92-7

>  <URL> (881)
http://selleckchem.com/products/rosavin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (882)
1899

>  <Formula> (882)
C18H16O7

>  <MolWeight> (882)
344.31544

>  <Cat> (882)
S3846

>  <Name> (882)
Eupatilin

>  <Synonyms> (882)
NSC 122413

>  <Target> (882)
PPAR

>  <Form> (882)
free base

>  <CAS> (882)
22368-21-4

>  <URL> (882)
http://selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (883)
1900

>  <Formula> (883)
C10H12O4

>  <MolWeight> (883)
196.19988

>  <Cat> (883)
S3848

>  <Name> (883)
Hydroxytyrosol Acetate

>  <Synonyms> (883)
HTy-Ac

>  <Target> (883)
Others

>  <Form> (883)
free base

>  <CAS> (883)
69039-02-7

>  <URL> (883)
http://selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/04192409502D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0100    4.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    4.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4036    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    5.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (884)
1901

>  <Formula> (884)
C19H22O6

>  <MolWeight> (884)
346.37438

>  <Cat> (884)
S4766

>  <Name> (884)
Gibberellic acid

>  <Synonyms> (884)
Gibberellin, Gibberellin A3, GA3

>  <Target> (884)
Others

>  <Form> (884)
free base

>  <CAS> (884)
77-06-5

>  <URL> (884)
http://selleckchem.com/products/gibberellic-acid.html

$$$$
S3948 Spermine.cdx
csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (885)
1902

>  <Formula> (885)
C10H26N4

>  <MolWeight> (885)
202.34024

>  <Cat> (885)
S3948

>  <Name> (885)
Spermine

>  <Synonyms> (885)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (885)
Others

>  <Form> (885)
free base

>  <CAS> (885)
71-44-3

>  <URL> (885)
http://selleckchem.com/products/spermine.html

$$$$
S3947 Hydroumbellic acid.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (886)
1903

>  <Formula> (886)
C9H10O4

>  <MolWeight> (886)
182.1733

>  <Cat> (886)
S3947

>  <Name> (886)
Hydroumbellic acid

>  <Synonyms> (886)
2,4-Dihydroxyhydrocinnamic acid

>  <Target> (886)
Others

>  <Form> (886)
free base

>  <CAS> (886)
5631-68-5

>  <URL> (886)
http://selleckchem.com/products/hydroumbellic-acid.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/04192409502D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (887)
1904

>  <Formula> (887)
C3H6N2O2

>  <MolWeight> (887)
102.09194

>  <Cat> (887)
S3945

>  <Name> (887)
L-Cycloserine

>  <Synonyms> (887)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (887)
Transferase

>  <Form> (887)
free base

>  <CAS> (887)
339-72-0

>  <URL> (887)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/04192409502D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (888)
1906

>  <Formula> (888)
C48H82O18

>  <MolWeight> (888)
947.15388

>  <Cat> (888)
S3811

>  <Name> (888)
Ginsenoside Re

>  <Synonyms> (888)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (888)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (888)
free base

>  <CAS> (888)
52286-59-6

>  <URL> (888)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (889)
1907

>  <Formula> (889)
C16H23NO6

>  <MolWeight> (889)
325.35692

>  <Cat> (889)
S3812

>  <Name> (889)
Monocrotaline

>  <Synonyms> (889)
Crotaline

>  <Target> (889)
Others

>  <Form> (889)
free base

>  <CAS> (889)
315-22-0

>  <URL> (889)
http://selleckchem.com/products/monocrotaline.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (890)
1908

>  <Formula> (890)
C6H6O3

>  <MolWeight> (890)
126.11004

>  <Cat> (890)
S3885

>  <Name> (890)
Pyrogallol

>  <Synonyms> (890)
1,2,3-trihydroxybenzene

>  <Target> (890)
ROS

>  <Form> (890)
free base

>  <CAS> (890)
87-66-1

>  <URL> (890)
http://selleckchem.com/products/pyrogallol.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (891)
1909

>  <Formula> (891)
C7H12O6

>  <MolWeight> (891)
192.16658

>  <Cat> (891)
S3886

>  <Name> (891)
Quinic acid

>  <Synonyms> (891)
Chinic acid, Kinic acid

>  <Target> (891)
NF-¦ÊB

>  <Form> (891)
free base

>  <CAS> (891)
77-95-2

>  <URL> (891)
http://selleckchem.com/products/quinic-acid.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (892)
1910

>  <Formula> (892)
C6H14O6

>  <MolWeight> (892)
182.17176

>  <Cat> (892)
S3887

>  <Name> (892)
¦Á-L-Rhamnose monohydrate

>  <Synonyms> (892)
6-deoxy-L-mannose monohydrate, ¦Á-L-Rhamnopyranose monohydrate

>  <Target> (892)
Others

>  <Form> (892)
hydrate

>  <CAS> (892)
6155-35-7

>  <URL> (892)
https://www.selleckchem.com/products/a-l-rhamnose-monohydrate.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (893)
1911

>  <Formula> (893)
C17H18O3

>  <MolWeight> (893)
270.32302

>  <Cat> (893)
S3888

>  <Name> (893)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (893)
MR-3

>  <Target> (893)
p38 MAPK

>  <Form> (893)
free base

>  <CAS> (893)
22255-22-7

>  <URL> (893)
http://selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (894)
1915

>  <Formula> (894)
C15H22O2

>  <MolWeight> (894)
234.33398

>  <Cat> (894)
S3874

>  <Name> (894)
Curcumenol

>  <Synonyms> (894)
N/A

>  <Target> (894)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (894)
free base

>  <CAS> (894)
19431-84-6

>  <URL> (894)
http://selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (895)
1916

>  <Formula> (895)
C16H14O4

>  <MolWeight> (895)
270.27996

>  <Cat> (895)
S3875

>  <Name> (895)
Alpinetin

>  <Synonyms> (895)
N/A

>  <Target> (895)
PPAR

>  <Form> (895)
free base

>  <CAS> (895)
36052-37-6

>  <URL> (895)
http://selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (896)
1917

>  <Formula> (896)
C18H16O7

>  <MolWeight> (896)
344.31544

>  <Cat> (896)
S3877

>  <Name> (896)
Lysionotin

>  <Synonyms> (896)
N/A

>  <Target> (896)
Immunology & Inflammation related

>  <Form> (896)
free base

>  <CAS> (896)
152743-19-6

>  <URL> (896)
http://selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (897)
1918

>  <Formula> (897)
C21H22O4

>  <MolWeight> (897)
338.39698

>  <Cat> (897)
S3878

>  <Name> (897)
Bavachinin

>  <Synonyms> (897)
7-O-Methylbavachin

>  <Target> (897)
PPAR

>  <Form> (897)
free base

>  <CAS> (897)
19879-30-2

>  <URL> (897)
http://selleckchem.com/products/bavachinin.html

$$$$
S3883 Protopine.cdx
csChFnd80/04192409502D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (898)
1920

>  <Formula> (898)
C20H19NO5

>  <MolWeight> (898)
353.36856

>  <Cat> (898)
S3883

>  <Name> (898)
Protopine

>  <Synonyms> (898)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (898)
ADC Cytotoxin,Calcium Channel

>  <Form> (898)
free base

>  <CAS> (898)
130-86-9

>  <URL> (898)
http://selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (899)
1921

>  <Formula> (899)
C20H20NO4+

>  <MolWeight> (899)
338.3771

>  <Cat> (899)
S3884

>  <Name> (899)
Jatrorrhizine

>  <Synonyms> (899)
Neprotin, Yatrorizine

>  <Target> (899)
AChR

>  <Form> (899)
free base

>  <CAS> (899)
3621-38-3

>  <URL> (899)
http://selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (900)
1922

>  <Formula> (900)
C16H18ClNO4

>  <MolWeight> (900)
323.77142

>  <Cat> (900)
S3800

>  <Name> (900)
Lycorine hydrochloride

>  <Synonyms> (900)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (900)
ADC Cytotoxin,HCV Protease

>  <Form> (900)
hydrochloride

>  <CAS> (900)
2188-68-3

>  <URL> (900)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (901)
1923

>  <Formula> (901)
C7H8ClNO2

>  <MolWeight> (901)
173.59692

>  <Cat> (901)
S3802

>  <Name> (901)
Trigonelline Hydrochloride

>  <Synonyms> (901)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Gynesine Hydrochloride

>  <Target> (901)
Bacterial

>  <Form> (901)
chloride

>  <CAS> (901)
6138-41-6

>  <URL> (901)
http://selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (902)
1924

>  <Formula> (902)
C5H8O2

>  <MolWeight> (902)
100.11582

>  <Cat> (902)
S3803

>  <Name> (902)
Angelic acid

>  <Synonyms> (902)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (902)
Others

>  <Form> (902)
free base

>  <CAS> (902)
565-63-9

>  <URL> (902)
http://selleckchem.com/products/angelic-acid.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (903)
1925

>  <Formula> (903)
C24H26O6

>  <MolWeight> (903)
410.45964

>  <Cat> (903)
S3804

>  <Name> (903)
Alpha-Mangostin

>  <Synonyms> (903)
N/A

>  <Target> (903)
Dehydrogenase,STING

>  <Form> (903)
free base

>  <CAS> (903)
6147-11-1

>  <URL> (903)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (904)
1927

>  <Formula> (904)
C19H18O11

>  <MolWeight> (904)
422.33962

>  <Cat> (904)
S3808

>  <Name> (904)
Mangiferin

>  <Synonyms> (904)
Alpizarin, Chinomin, Hedysarid

>  <Target> (904)
NF-¦ÊB,Nrf2

>  <Form> (904)
free base

>  <CAS> (904)
4773-96-0

>  <URL> (904)
http://selleckchem.com/products/mangiferin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/04192409502D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.0432    3.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1653    4.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8036    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0432    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    5.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4691    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5011    6.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9951    6.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3345    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    2.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3937    4.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062    7.1814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9951    7.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    8.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7847    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3436    8.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
 19 37  1  1  0  0  0
 12 38  1  6  0  0  0
M  END
>  <Mol_ID> (905)
1929

>  <Formula> (905)
C30H52O4

>  <MolWeight> (905)
476.73148

>  <Cat> (905)
S3847

>  <Name> (905)
Panaxatriol

>  <Synonyms> (905)
N/A

>  <Target> (905)
Others

>  <Form> (905)
free base

>  <CAS> (905)
32791-84-7

>  <URL> (905)
http://selleckchem.com/products/panaxatriol.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/04192409502D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
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 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
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 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
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 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (906)
1933

>  <Formula> (906)
C41H68O14

>  <MolWeight> (906)
784.97022

>  <Cat> (906)
S3901

>  <Name> (906)
Astragaloside IV

>  <Synonyms> (906)
AST-IV, AS-IV

>  <Target> (906)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (906)
free base

>  <CAS> (906)
84687-43-4

>  <URL> (906)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/04192409502D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (907)
1935

>  <Formula> (907)
C20H24O11

>  <MolWeight> (907)
440.39796

>  <Cat> (907)
S3781

>  <Name> (907)
Ginkgolide C

>  <Synonyms> (907)
BN-52022

>  <Target> (907)
MMP

>  <Form> (907)
free base

>  <CAS> (907)
15291-76-6

>  <URL> (907)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (908)
1936

>  <Formula> (908)
C5H8O2

>  <MolWeight> (908)
100.11582

>  <Cat> (908)
S3789

>  <Name> (908)
Tiglic acid

>  <Synonyms> (908)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (908)
Others

>  <Form> (908)
free base

>  <CAS> (908)
80-59-1

>  <URL> (908)
http://selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (909)
1937

>  <Formula> (909)
C8H8O5

>  <MolWeight> (909)
184.14612

>  <Cat> (909)
S3790

>  <Name> (909)
Methyl gallate

>  <Synonyms> (909)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (909)
Immunology & Inflammation related

>  <Form> (909)
free base

>  <CAS> (909)
99-24-1

>  <URL> (909)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3791 Succinic acid.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (910)
1938

>  <Formula> (910)
C4H6O4

>  <MolWeight> (910)
118.08804

>  <Cat> (910)
S3791

>  <Name> (910)
Succinic acid

>  <Synonyms> (910)
1,4-Butandioic Acid, 1,2-Ethanedicarboxylic acid, Amber acid, Asuccin, Butanedioic acid

>  <Target> (910)
Others

>  <Form> (910)
free base

>  <CAS> (910)
110-15-6

>  <URL> (910)
http://selleckchem.com/products/succinic-acid.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (911)
1939

>  <Formula> (911)
C16H32O2

>  <MolWeight> (911)
256.42408

>  <Cat> (911)
S3794

>  <Name> (911)
Palmitic acid

>  <Synonyms> (911)
hexadecanoic acid, Cetylic acid

>  <Target> (911)
Others

>  <Form> (911)
free base

>  <CAS> (911)
57-10-3

>  <URL> (911)
http://selleckchem.com/products/palmitic-acid.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (912)
1940

>  <Formula> (912)
C9H10O3

>  <MolWeight> (912)
166.1739

>  <Cat> (912)
S3795

>  <Name> (912)
Phloretic acid

>  <Synonyms> (912)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (912)
Others

>  <Form> (912)
free base

>  <CAS> (912)
501-97-3

>  <URL> (912)
http://selleckchem.com/products/phloretic-acid.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/04192409502D

 70 77  0  0  0  0  0  0  0  0999 V2000
    9.8975    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    6.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5745    5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4412    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7483    7.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774    5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    7.7766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895    9.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0130    6.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270    9.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9568   10.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    6.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6717    2.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733   10.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9672    7.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1674    5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0544   11.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3641    8.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5643    5.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    4.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3947    3.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6717    0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0853   12.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3636   10.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9796    5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   13.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3173   13.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6096   11.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1794    5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511   12.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3064   14.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8274   10.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578   13.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0397   11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    3.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   11.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   12.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4898   13.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0908   13.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3140   12.8154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9363   11.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   12.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   14.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   15.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093   12.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656   15.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441   10.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 57  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 58  1  1  0  0  0
 12 18  1  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  0  0  0  0
 29 33  1  1  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  1  0  0  0
 32 37  1  6  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  1  0  0  0
 40 46  1  1  0  0  0
 40 44  1  0  0  0  0
 42 47  1  6  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 52  1  0  0  0  0
 52 55  1  6  0  0  0
 54 56  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 59  1  0  0  0  0
 63 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  1  1  0  0  0
 60 68  1  1  0  0  0
 61 69  1  6  0  0  0
 59 70  1  1  0  0  0
M  END
>  <Mol_ID> (913)
1941

>  <Formula> (913)
C44H70O23

>  <MolWeight> (913)
967.0128

>  <Cat> (913)
S3796

>  <Name> (913)
Rebaudioside A

>  <Synonyms> (913)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (913)
Carbohydrate Metabolism

>  <Form> (913)
free base

>  <CAS> (913)
58543-16-1

>  <URL> (913)
http://selleckchem.com/products/rebaudioside-a.html

$$$$
S3797 Helicide.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (914)
1942

>  <Formula> (914)
C13H16O7

>  <MolWeight> (914)
284.26194

>  <Cat> (914)
S3797

>  <Name> (914)
Helicide

>  <Synonyms> (914)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (914)
Others

>  <Form> (914)
free base

>  <CAS> (914)
80154-34-3

>  <URL> (914)
http://selleckchem.com/products/helicide.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (915)
1943

>  <Formula> (915)
C7H6O4

>  <MolWeight> (915)
154.12014

>  <Cat> (915)
S3799

>  <Name> (915)
Gentisic acid

>  <Synonyms> (915)
DHB, 2,5-dihydroxybenzoic acid, 5-Hydroxysalicylic acid, Gentianic acid, Carboxyhydroquinone, Hydroquinonecarboxylic acid

>  <Target> (915)
Immunology & Inflammation related

>  <Form> (915)
free base

>  <CAS> (915)
490-79-9

>  <URL> (915)
http://selleckchem.com/products/gentisic-acid.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/04192409502D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 67  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (916)
1946

>  <Formula> (916)
C48H82O18

>  <MolWeight> (916)
947.15388

>  <Cat> (916)
S3931

>  <Name> (916)
Ginsenoside Rd

>  <Synonyms> (916)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (916)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (916)
free base

>  <CAS> (916)
52705-93-8

>  <URL> (916)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/04192409502D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
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 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (917)
1947

>  <Formula> (917)
C23H28O13

>  <MolWeight> (917)
512.46062

>  <Cat> (917)
S3765

>  <Name> (917)
Picroside II

>  <Synonyms> (917)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (917)
Immunology & Inflammation related

>  <Form> (917)
free base

>  <CAS> (917)
39012-20-9

>  <URL> (917)
http://selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (918)
1948

>  <Formula> (918)
C30H50O2

>  <MolWeight> (918)
442.7168

>  <Cat> (918)
S4754

>  <Name> (918)
Betulin

>  <Synonyms> (918)
betulinol, betuline, betulinic alcohol

>  <Target> (918)
Fatty Acid Synthase

>  <Form> (918)
free base

>  <CAS> (918)
473-98-3

>  <URL> (918)
http://selleckchem.com/products/betulin.html

$$$$
S3926 Forsythin.cdx
csChFnd80/04192409502D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
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  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (919)
1950

>  <Formula> (919)
C27H34O11

>  <MolWeight> (919)
534.55226

>  <Cat> (919)
S3926

>  <Name> (919)
Forsythin

>  <Synonyms> (919)
Phillyrin

>  <Target> (919)
PDE

>  <Form> (919)
free base

>  <CAS> (919)
487-41-2

>  <URL> (919)
http://selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4764    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6873    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8983    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 12  1  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3 10  1  1  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4 15  1  6  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
 11  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
 13 24  1  1  0  0  0
 21 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
>  <Mol_ID> (920)
1951

>  <Formula> (920)
C16H22O10

>  <MolWeight> (920)
374.33988

>  <Cat> (920)
S3927

>  <Name> (920)
Swertiamarin

>  <Synonyms> (920)
Swertiamaroside

>  <Target> (920)
Others

>  <Form> (920)
free base

>  <CAS> (920)
17388-39-5

>  <URL> (920)
http://selleckchem.com/products/swertiamarin.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/04192409502D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0663    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3116   11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3694   10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832   13.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   10.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   14.5872    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    3.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (921)
1953

>  <Formula> (921)
C24H26BrN3O3

>  <MolWeight> (921)
484.38554

>  <Cat> (921)
S4797

>  <Name> (921)
Nicergoline

>  <Synonyms> (921)
N/A

>  <Target> (921)
Adrenergic Receptor

>  <Form> (921)
free base

>  <CAS> (921)
27848-84-6

>  <URL> (921)
http://selleckchem.com/products/nicergoline.html

$$$$
S4802 6-Methylcoumarin.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (922)
1954

>  <Formula> (922)
C10H8O2

>  <MolWeight> (922)
160.16932

>  <Cat> (922)
S4802

>  <Name> (922)
6-Methylcoumarin

>  <Synonyms> (922)
Toncarine

>  <Target> (922)
Others

>  <Form> (922)
free base

>  <CAS> (922)
92-48-8

>  <URL> (922)
http://selleckchem.com/products/6-methylcoumarin.html

$$$$
LY364947.cdx
csChFnd80/04192409502D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2347    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (923)
1959

>  <Formula> (923)
C17H12N4

>  <MolWeight> (923)
272.30398

>  <Cat> (923)
S2805

>  <Name> (923)
LY364947

>  <Synonyms> (923)
HTS 466284

>  <Target> (923)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (923)
Free Base

>  <CAS> (923)
396129-53-6

>  <URL> (923)
http://selleckchem.com/products/ly364947.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/04192409502D

 40 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.1765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8624    6.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    8.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    8.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    8.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    8.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   10.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870   10.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994   11.0813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4243    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    8.9813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5746   11.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416   11.7805    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   11.0184    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (924)
1960

>  <Formula> (924)
C20H31CaN7O12

>  <MolWeight> (924)
601.57784

>  <Cat> (924)
S1236

>  <Name> (924)
Leucovorin (NSC -3590) Calcium Pentahydrate

>  <Synonyms> (924)
Folinic acid,NSC-3590 Calcium Pentahydrate,Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (924)
DHFR

>  <Form> (924)
Hydrate

>  <CAS> (924)
6035-45-6

>  <URL> (924)
http://selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Torin 1.cdx
csChFnd80/04192409502D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (925)
1961

>  <Formula> (925)
C35H28F3N5O2

>  <MolWeight> (925)
607.6243296

>  <Cat> (925)
S2827

>  <Name> (925)
Torin 1

>  <Synonyms> (925)
N/A

>  <Target> (925)
Autophagy,mTOR

>  <Form> (925)
Free Base

>  <CAS> (925)
1222998-36-8

>  <URL> (925)
http://selleckchem.com/products/torin-1.html

$$$$
Ibandronate sodium.cdx
csChFnd80/04192409502D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    6.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    6.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.0811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (926)
1962

>  <Formula> (926)
C9H25NNaO8P2

>  <MolWeight> (926)
360.233992

>  <Cat> (926)
S3148

>  <Name> (926)
Ibandronate sodium monohydrate

>  <Synonyms> (926)
BM-21.0955, BM-210955, RPR-102289A

>  <Target> (926)
Others

>  <Form> (926)
sodium monohydrate

>  <CAS> (926)
138926-19-9

>  <URL> (926)
http://selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/04192409502D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (927)
1963

>  <Formula> (927)
C6H15ClN4O2

>  <MolWeight> (927)
210.6619

>  <Cat> (927)
S3174

>  <Name> (927)
L-Arginine HCl (L-Arg)

>  <Synonyms> (927)
(S)-(+)-Arginine hydrochloride

>  <Target> (927)
NOS

>  <Form> (927)
HCl

>  <CAS> (927)
1119-34-2

>  <URL> (927)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (928)
1964

>  <Formula> (928)
C12H18Cl2N4OS

>  <MolWeight> (928)
337.26852

>  <Cat> (928)
S3211

>  <Name> (928)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (928)
N/A

>  <Target> (928)
Vitamin

>  <Form> (928)
Hydrochloride

>  <CAS> (928)
67-03-8

>  <URL> (928)
http://selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
VU 0364439.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851    6.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802    3.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7754    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4754    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8754    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8754    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4754    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7778    1.2663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (929)
1974

>  <Formula> (929)
C18H13Cl2N3O3S

>  <MolWeight> (929)
422.28512

>  <Cat> (929)
S8035

>  <Name> (929)
VU 0364439

>  <Synonyms> (929)
N/A

>  <Target> (929)
GluR

>  <Form> (929)
Free Base

>  <CAS> (929)
1246086-78-1

>  <URL> (929)
http://selleckchem.com/products/vu-0364439.html

$$$$
10058-F4.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (930)
1976

>  <Formula> (930)
C12H11NOS2

>  <MolWeight> (930)
249.35184

>  <Cat> (930)
S7153

>  <Name> (930)
10058-F4

>  <Synonyms> (930)
N/A

>  <Target> (930)
Apoptosis related,Autophagy,Myc

>  <Form> (930)
free base

>  <CAS> (930)
403811-55-2

>  <URL> (930)
http://selleckchem.com/products/10058-f4.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/04192409502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.3361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
  3 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  1  0  0  0
  7 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (931)
1977

>  <Formula> (931)
C23H31N3O4S2

>  <MolWeight> (931)
477.63994

>  <Cat> (931)
S7155

>  <Name> (931)
Batimastat (BB-94)

>  <Synonyms> (931)
N/A

>  <Target> (931)
MMP

>  <Form> (931)
free base

>  <CAS> (931)
130370-60-4

>  <URL> (931)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   10.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    7.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8876    9.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (932)
1978

>  <Formula> (932)
C20H28N4O4

>  <MolWeight> (932)
388.46072

>  <Cat> (932)
S7157

>  <Name> (932)
Ilomastat

>  <Synonyms> (932)
GM6001, Galardin

>  <Target> (932)
MMP

>  <Form> (932)
free base

>  <CAS> (932)
142880-36-2

>  <URL> (932)
http://selleckchem.com/products/gm6001.html

$$$$
XL888.cdx
csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2589   10.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    9.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   10.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   12.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2675    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    4.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4762    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 11  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
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 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
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  1 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (933)
1980

>  <Formula> (933)
C29H37N5O3

>  <MolWeight> (933)
503.63578

>  <Cat> (933)
S7122

>  <Name> (933)
XL888

>  <Synonyms> (933)
N/A

>  <Target> (933)
HSP (HSP90)

>  <Form> (933)
free base

>  <CAS> (933)
1149705-71-4

>  <URL> (933)
http://selleckchem.com/products/xl888.html

$$$$
CGK 733.cdx
csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (934)
1983

>  <Formula> (934)
C23H18Cl3FN4O3S

>  <MolWeight> (934)
555.8364232

>  <Cat> (934)
S7136

>  <Name> (934)
CGK 733

>  <Synonyms> (934)
N/A

>  <Target> (934)
ATM/ATR

>  <Form> (934)
free base

>  <CAS> (934)
905973-89-9

>  <URL> (934)
http://selleckchem.com/products/cgk-733.html

$$$$
Amprolium HCl.cdx
csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (935)
1984

>  <Formula> (935)
C14H20Cl2N4

>  <MolWeight> (935)
315.2414

>  <Cat> (935)
S4144

>  <Name> (935)
Amprolium HCl

>  <Synonyms> (935)
N/A

>  <Target> (935)
Vitamin

>  <Form> (935)
Hydrochloride

>  <CAS> (935)
137-88-2

>  <URL> (935)
http://selleckchem.com/products/amprolium-hcl.html

$$$$
LDK378.cdx
csChFnd80/04192409502D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (936)
1986

>  <Formula> (936)
C28H36ClN5O3S

>  <MolWeight> (936)
558.13514

>  <Cat> (936)
S7083

>  <Name> (936)
Ceritinib (LDK378)

>  <Synonyms> (936)
N/A

>  <Target> (936)
ALK,FLT3,IGF-1R,Serine/threonin kinase

>  <Form> (936)
free base

>  <CAS> (936)
1032900-25-6

>  <URL> (936)
http://selleckchem.com/products/ldk378.html

$$$$
IU1.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3521    2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8679    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5889    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (937)
1990

>  <Formula> (937)
C18H21FN2O

>  <MolWeight> (937)
300.3705432

>  <Cat> (937)
S7134

>  <Name> (937)
IU1

>  <Synonyms> (937)
N/A

>  <Target> (937)
Autophagy,DUB

>  <Form> (937)
free base

>  <CAS> (937)
314245-33-5

>  <URL> (937)
http://selleckchem.com/products/iu1.html

$$$$
Sodium gluconate.cdx
csChFnd80/04192409502D

 14 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.3617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (938)
1996

>  <Formula> (938)
C6H11NaO7

>  <MolWeight> (938)
218.13711

>  <Cat> (938)
S4174

>  <Name> (938)
Sodium Gluconate

>  <Synonyms> (938)
527-07-1

>  <Target> (938)
Others

>  <Form> (938)
Sodium salt

>  <CAS> (938)
527-07-1

>  <URL> (938)
http://selleckchem.com/products/sodium-gluconate.html

$$$$
LDN-57444.cdx
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    8.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    9.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5886    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 24  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (939)
2000

>  <Formula> (939)
C17H11Cl3N2O3

>  <MolWeight> (939)
397.63984

>  <Cat> (939)
S7135

>  <Name> (939)
LDN-57444

>  <Synonyms> (939)
N/A

>  <Target> (939)
DUB

>  <Form> (939)
free base

>  <CAS> (939)
668467-91-2

>  <URL> (939)
http://selleckchem.com/products/ldn-57444.html

$$$$
AGI5198.cdx
csChFnd80/04192409502D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (940)
2002

>  <Formula> (940)
C27H31FN4O2

>  <MolWeight> (940)
462.5590432

>  <Cat> (940)
S7185

>  <Name> (940)
AGI-5198

>  <Synonyms> (940)
IDH-C35

>  <Target> (940)
Dehydrogenase

>  <Form> (940)
free base

>  <CAS> (940)
1355326-35-0

>  <URL> (940)
http://selleckchem.com/products/agi-5198.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/04192409502D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (941)
2006

>  <Formula> (941)
C21H44O3

>  <MolWeight> (941)
344.57226

>  <Cat> (941)
S3982

>  <Name> (941)
Batyl alcohol

>  <Synonyms> (941)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (941)
Immunology & Inflammation related

>  <Form> (941)
free base

>  <CAS> (941)
544-62-7

>  <URL> (941)
http://selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (942)
2007

>  <Formula> (942)
C7H8O2

>  <MolWeight> (942)
124.13722

>  <Cat> (942)
S3872

>  <Name> (942)
Guaiacol

>  <Synonyms> (942)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (942)
COX,NF-¦ÊB

>  <Form> (942)
free base

>  <CAS> (942)
90-05-1

>  <URL> (942)
http://selleckchem.com/products/guaiacol.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (943)
2012

>  <Formula> (943)
C17H14O4

>  <MolWeight> (943)
282.29066

>  <Cat> (943)
S3910

>  <Name> (943)
4',7-Dimethoxyisoflavone

>  <Synonyms> (943)
N/A

>  <Target> (943)
Fungal

>  <Form> (943)
free base

>  <CAS> (943)
1157-39-7

>  <URL> (943)
http://selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0591    4.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    5.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2805    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    6.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    7.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (944)
2013

>  <Formula> (944)
C15H14O7

>  <MolWeight> (944)
306.26746

>  <Cat> (944)
S3922

>  <Name> (944)
(-)-epigallocatechin

>  <Synonyms> (944)
N/A

>  <Target> (944)
Beta Amyloid

>  <Form> (944)
free base

>  <CAS> (944)
970-74-1

>  <URL> (944)
http://selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/04192409502D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.8233   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   12.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2386   11.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5837    9.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    7.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    9.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   13.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5465   12.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3862   11.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    8.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9918    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   13.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381   13.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929   14.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550   12.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2929   15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   11.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3960    9.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2483    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    8.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  1  0  0  0  0
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 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
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M  END
>  <Mol_ID> (945)
2014

>  <Formula> (945)
C42H72O14

>  <MolWeight> (945)
801.01268

>  <Cat> (945)
S3923

>  <Name> (945)
Ginsenoside Rg1

>  <Synonyms> (945)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (945)
Beta Amyloid,NF-¦ÊB

>  <Form> (945)
free base

>  <CAS> (945)
22427-39-0

>  <URL> (945)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (946)
2015

>  <Formula> (946)
C54H92O23

>  <MolWeight> (946)
1109.29448

>  <Cat> (946)
S3924

>  <Name> (946)
Ginsenoside Rb1

>  <Synonyms> (946)
Gypenoside ¢ó

>  <Target> (946)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (946)
free base

>  <CAS> (946)
41753-43-9

>  <URL> (946)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3864 Dulcitol.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (947)
2019

>  <Formula> (947)
C6H14O6

>  <MolWeight> (947)
182.17176

>  <Cat> (947)
S3864

>  <Name> (947)
Dulcitol

>  <Synonyms> (947)
Galactitol, D-Galactitol, Dulcose

>  <Target> (947)
Others

>  <Form> (947)
free base

>  <CAS> (947)
608-66-2

>  <URL> (947)
http://selleckchem.com/products/dulcitol.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/04192409502D

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    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (948)
2020

>  <Formula> (948)
C26H45NO6S

>  <MolWeight> (948)
499.7036

>  <Cat> (948)
S3865

>  <Name> (948)
Taurochenodeoxycholic acid

>  <Synonyms> (948)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (948)
Caspase,TNF-alpha

>  <Form> (948)
free base

>  <CAS> (948)
516-35-8

>  <URL> (948)
http://selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3868 Harmine.cdx
csChFnd80/04192409502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (949)
2022

>  <Formula> (949)
C13H12N2O

>  <MolWeight> (949)
212.24718

>  <Cat> (949)
S3868

>  <Name> (949)
Harmine

>  <Synonyms> (949)
Telepathine

>  <Target> (949)
MAO,PPAR

>  <Form> (949)
free base

>  <CAS> (949)
442-51-3

>  <URL> (949)
http://selleckchem.com/products/harmine.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (950)
2024

>  <Formula> (950)
C7H14O6

>  <MolWeight> (950)
194.18246

>  <Cat> (950)
S3870

>  <Name> (950)
D-Pinitol

>  <Synonyms> (950)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (950)
Influenza Virus

>  <Form> (950)
free base

>  <CAS> (950)
10284-63-6

>  <URL> (950)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (951)
2025

>  <Formula> (951)
C6H12O6

>  <MolWeight> (951)
180.15588

>  <Cat> (951)
S3849

>  <Name> (951)
D-Galactose

>  <Synonyms> (951)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (951)
Others

>  <Form> (951)
free base

>  <CAS> (951)
59-23-4

>  <URL> (951)
http://selleckchem.com/products/d-galactose.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/04192409502D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (952)
2026

>  <Formula> (952)
C6H15NO9S

>  <MolWeight> (952)
277.2496

>  <Cat> (952)
S3850

>  <Name> (952)
Glucosamine sulfate

>  <Synonyms> (952)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (952)
Others

>  <Form> (952)
sulfate

>  <CAS> (952)
29031-19-4

>  <URL> (952)
http://selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (953)
2029

>  <Formula> (953)
C12H14O4

>  <MolWeight> (953)
222.23716

>  <Cat> (953)
S3855

>  <Name> (953)
Ethyl ferulate

>  <Synonyms> (953)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate, Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

>  <Target> (953)
Others

>  <Form> (953)
free base

>  <CAS> (953)
4046-02-0

>  <URL> (953)
http://selleckchem.com/products/ethyl-ferulate.html

$$$$
S3856 Allantoin.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (954)
2030

>  <Formula> (954)
C4H6N4O3

>  <MolWeight> (954)
158.11544

>  <Cat> (954)
S3856

>  <Name> (954)
Allantoin

>  <Synonyms> (954)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (954)
Others

>  <Form> (954)
free base

>  <CAS> (954)
97-59-6

>  <URL> (954)
http://selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (955)
2031

>  <Formula> (955)
C7H8O2

>  <MolWeight> (955)
124.13722

>  <Cat> (955)
S3857

>  <Name> (955)
4-Hydroxybenzyl alcohol

>  <Synonyms> (955)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (955)
Apoptosis related

>  <Form> (955)
free base

>  <CAS> (955)
623-05-2

>  <URL> (955)
http://selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (956)
2033

>  <Formula> (956)
C8H10O3

>  <MolWeight> (956)
154.1632

>  <Cat> (956)
S3859

>  <Name> (956)
Vanillyl Alcohol

>  <Synonyms> (956)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol, 3-Methoxy-4-hydroxybenzyl alcohol, 4-Hydroxy-3-methoxybenzenemethanol

>  <Target> (956)
Others

>  <Form> (956)
free base

>  <CAS> (956)
498-00-0

>  <URL> (956)
http://selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (957)
2037

>  <Formula> (957)
C21H24O6

>  <MolWeight> (957)
372.41166

>  <Cat> (957)
S3897

>  <Name> (957)
(-)-Arctigenin

>  <Synonyms> (957)
N/A

>  <Target> (957)
Influenza Virus

>  <Form> (957)
free base

>  <CAS> (957)
7770-78-7

>  <URL> (957)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9452    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (958)
2041

>  <Formula> (958)
C30H46O3

>  <MolWeight> (958)
454.68444

>  <Cat> (958)
S3902

>  <Name> (958)
Ursonic acid

>  <Synonyms> (958)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966, 3-beta-hydroxyurs-12-en-28-oic acid

>  <Target> (958)
Others

>  <Form> (958)
free base

>  <CAS> (958)
6246-46-4

>  <URL> (958)
http://selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/04192409502D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (959)
2042

>  <Formula> (959)
C16H17NO4

>  <MolWeight> (959)
287.31048

>  <Cat> (959)
S3903

>  <Name> (959)
Lycorine

>  <Synonyms> (959)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (959)
AChR

>  <Form> (959)
free base

>  <CAS> (959)
476-28-8

>  <URL> (959)
http://selleckchem.com/products/lycorine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (960)
2044

>  <Formula> (960)
C20H30O3

>  <MolWeight> (960)
318.4504

>  <Cat> (960)
S3905

>  <Name> (960)
Iso-Steviol

>  <Synonyms> (960)
N/A

>  <Target> (960)
Others

>  <Form> (960)
free base

>  <CAS> (960)
27975-19-5

>  <URL> (960)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (961)
2046

>  <Formula> (961)
C10H12O2

>  <MolWeight> (961)
164.20108

>  <Cat> (961)
S4761

>  <Name> (961)
Thymoquinone

>  <Synonyms> (961)
N/A

>  <Target> (961)
Immunology & Inflammation related

>  <Form> (961)
free base

>  <CAS> (961)
490-91-5

>  <URL> (961)
http://selleckchem.com/products/thymoquinone.html

$$$$
S4790 3-Hydroxyflavone.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (962)
2050

>  <Formula> (962)
C15H10O3

>  <MolWeight> (962)
238.2381

>  <Cat> (962)
S4790

>  <Name> (962)
3-Hydroxyflavone

>  <Synonyms> (962)
Flavon-3-ol, 3-HF, 3-Hydroxy-2-phenylchromone

>  <Target> (962)
Others

>  <Form> (962)
free base

>  <CAS> (962)
577-85-5

>  <URL> (962)
http://selleckchem.com/products/3-hydroxyflavone.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (963)
2051

>  <Formula> (963)
C17H28O2

>  <MolWeight> (963)
264.40302

>  <Cat> (963)
S4793

>  <Name> (963)
Cedryl acetate

>  <Synonyms> (963)
Cedrol acetate, Cedranyl acetate

>  <Target> (963)
Carbohydrate Metabolism,Fungal

>  <Form> (963)
free base

>  <CAS> (963)
77-54-3

>  <URL> (963)
http://selleckchem.com/products/cedryl-acetate.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (964)
2052

>  <Formula> (964)
C11H11NO2

>  <MolWeight> (964)
189.21054

>  <Cat> (964)
S4809

>  <Name> (964)
3-Indolepropionic acid

>  <Synonyms> (964)
indole-3-propionic acid, Indolepropionic acid

>  <Target> (964)
Others

>  <Form> (964)
free base

>  <CAS> (964)
830-96-6

>  <URL> (964)
http://selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (965)
2053

>  <Formula> (965)
C15H14O4

>  <MolWeight> (965)
258.26926

>  <Cat> (965)
S4779

>  <Name> (965)
Menadiol Diacetate

>  <Synonyms> (965)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (965)
Vitamin

>  <Form> (965)
free base

>  <CAS> (965)
573-20-6

>  <URL> (965)
http://selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (966)
2055

>  <Formula> (966)
C10H12O4

>  <MolWeight> (966)
196.19988

>  <Cat> (966)
S4781

>  <Name> (966)
Xanthoxyline

>  <Synonyms> (966)
Brevifolin

>  <Target> (966)
Fungal

>  <Form> (966)
free base

>  <CAS> (966)
90-24-4

>  <URL> (966)
http://selleckchem.com/products/xanthoxyline.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (967)
2058

>  <Formula> (967)
C8H8O4

>  <MolWeight> (967)
168.14672

>  <Cat> (967)
S4784

>  <Name> (967)
Phloracetophenone

>  <Synonyms> (967)
2,4,6-trihydroxyacetophenone

>  <Target> (967)
P450 (e.g. CYP17)

>  <Form> (967)
free base

>  <CAS> (967)
480-66-0

>  <URL> (967)
http://selleckchem.com/products/phloracetophenone.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (968)
2059

>  <Formula> (968)
C6H6N2O2

>  <MolWeight> (968)
138.12404

>  <Cat> (968)
S4785

>  <Name> (968)
Nicotinamide N-oxide

>  <Synonyms> (968)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (968)
CXCR

>  <Form> (968)
free base

>  <CAS> (968)
1986-81-8

>  <URL> (968)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (969)
2061

>  <Formula> (969)
C11H12N2O3

>  <MolWeight> (969)
220.22458

>  <Cat> (969)
S4769

>  <Name> (969)
L-5-Hydroxytryptophan

>  <Synonyms> (969)
L-oxitriptan

>  <Target> (969)
Others

>  <Form> (969)
free base

>  <CAS> (969)
4350-09-8

>  <URL> (969)
http://selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (970)
2063

>  <Formula> (970)
C12H16O3

>  <MolWeight> (970)
208.25364

>  <Cat> (970)
S4772

>  <Name> (970)
alpha-Asarone

>  <Synonyms> (970)
trans-Asarone

>  <Target> (970)
GABA Receptor

>  <Form> (970)
free base

>  <CAS> (970)
2883-98-9

>  <URL> (970)
http://selleckchem.com/products/alpha-asarone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (971)
2064

>  <Formula> (971)
C10H7NO4

>  <MolWeight> (971)
205.16688

>  <Cat> (971)
S4774

>  <Name> (971)
Xanthurenic Acid

>  <Synonyms> (971)
xanthurenate, 8-Hydroxykynurenic acid, 4,8-Dihydroxyquinaldic acid

>  <Target> (971)
GluR

>  <Form> (971)
free base

>  <CAS> (971)
59-00-7

>  <URL> (971)
http://selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (972)
2065

>  <Formula> (972)
C21H30O4

>  <MolWeight> (972)
346.4605

>  <Cat> (972)
S4775

>  <Name> (972)
Cortodoxone

>  <Synonyms> (972)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (972)
Glucocorticoid Receptor

>  <Form> (972)
free base

>  <CAS> (972)
152-58-9

>  <URL> (972)
http://selleckchem.com/products/cortodoxone.html

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4447    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    5.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (973)
2068

>  <Formula> (973)
C10H9NO2

>  <MolWeight> (973)
175.18396

>  <Cat> (973)
S4799

>  <Name> (973)
Indole-3-acetic acid

>  <Synonyms> (973)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (973)
Others

>  <Form> (973)
free base

>  <CAS> (973)
87-51-4

>  <URL> (973)
http://selleckchem.com/products/indole-3-acetic-acid.html

$$$$
S4803 Thymidine.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (974)
2070

>  <Formula> (974)
C10H14N2O5

>  <MolWeight> (974)
242.22856

>  <Cat> (974)
S4803

>  <Name> (974)
Thymidine (NSC 21548)

>  <Synonyms> (974)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine, DThyd

>  <Target> (974)
DNA/RNA Synthesis

>  <Form> (974)
free base

>  <CAS> (974)
50-89-5

>  <URL> (974)
http://selleckchem.com/products/thymidine.html

$$$$
S4805 Carboxine.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    4.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (975)
2072

>  <Formula> (975)
C12H13NO2S

>  <MolWeight> (975)
235.30212

>  <Cat> (975)
S4805

>  <Name> (975)
Carboxine

>  <Synonyms> (975)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (975)
Dehydrogenase

>  <Form> (975)
free base

>  <CAS> (975)
5234-68-4

>  <URL> (975)
http://selleckchem.com/products/carboxine.html

$$$$
S4762 2,4-Dihydroxyacetophenone.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2238    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (976)
2073

>  <Formula> (976)
C8H8O3

>  <MolWeight> (976)
152.14732

>  <Cat> (976)
S4762

>  <Name> (976)
2,4-Dihydroxyacetophenone

>  <Synonyms> (976)
Resacetophenone, 4-Acetylresorcinol

>  <Target> (976)
Others

>  <Form> (976)
free base

>  <CAS> (976)
89-84-9

>  <URL> (976)
http://selleckchem.com/products/2-4-dihydroxyacetophenone.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (977)
2074

>  <Formula> (977)
C15H12O2

>  <MolWeight> (977)
224.25458

>  <Cat> (977)
S4763

>  <Name> (977)
4-Hydroxychalcone

>  <Synonyms> (977)
P-Cinnamoylphenol

>  <Target> (977)
NF-¦ÊB

>  <Form> (977)
free base

>  <CAS> (977)
20426-12-4

>  <URL> (977)
http://selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4764 Melezitose.cdx
csChFnd80/04192409502D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.3509    7.3661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8628    6.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0934    6.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    8.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885    6.1490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9000    7.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5664    7.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    3.5125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1084    5.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    8.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    6.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8720    8.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    4.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6964    9.5468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4779    7.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7002    5.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625    7.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    3.4830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6387    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0627    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    8.8683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7003   10.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2127    9.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  9  5  1  6  0  0  0
  6 10  1  1  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  0  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  1  0  0  0
 21 28  1  1  0  0  0
 21 26  1  0  0  0  0
 23 29  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  6  0  0  0
 27 32  1  0  0  0  0
  1 33  1  1  0  0  0
 33 34  1  0  0  0  0
A   35
xH2O
M  END
>  <Mol_ID> (978)
2075

>  <Formula> (978)
C18H32O16R

>  <MolWeight> (978)
504.43708

>  <Cat> (978)
S4764

>  <Name> (978)
Melezitose

>  <Synonyms> (978)
melicitose

>  <Target> (978)
Others

>  <Form> (978)
hydrate

>  <CAS> (978)
207511-10-2

>  <URL> (978)
http://selleckchem.com/products/melezitose.html

$$$$
S4768 Melibiose.cdx
csChFnd80/04192409502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    2.0952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0065    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  1  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (979)
2078

>  <Formula> (979)
C12H22O11

>  <MolWeight> (979)
342.29648

>  <Cat> (979)
S4768

>  <Name> (979)
Melibiose

>  <Synonyms> (979)
Galalpha1-6Glcbeta

>  <Target> (979)
Others

>  <Form> (979)
free base

>  <CAS> (979)
585-99-9

>  <URL> (979)
http://selleckchem.com/products/melibiose.html

$$$$
S3949 N-Sulfo-glucosamine sodium salt.cdx
csChFnd80/04192409502D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.5110    2.5856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1112    2.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1998    3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    6.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    3.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    1.3732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    4.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0144    1.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    2.7996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4885    5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    6.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854    2.7922    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 10  7  1  6  0  0  0
  9 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (980)
2080

>  <Formula> (980)
C6H12NNaO8S

>  <MolWeight> (980)
281.21615

>  <Cat> (980)
S3949

>  <Name> (980)
N-Sulfo-glucosamine sodium salt

>  <Synonyms> (980)
N-sulfoglucosamine sodium salt, N-Sulfo-D-glucosamine sodium salt

>  <Target> (980)
Others

>  <Form> (980)
sodium salt

>  <CAS> (980)
38899-05-7

>  <URL> (980)
http://selleckchem.com/products/n-sulfo-glucosamine-sodium-salt.html

$$$$
S3967 Flavone.cdx
csChFnd80/04192409502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (981)
2083

>  <Formula> (981)
C15H10O2

>  <MolWeight> (981)
222.2387

>  <Cat> (981)
S3967

>  <Name> (981)
Flavone

>  <Synonyms> (981)
2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (981)
Apoptosis related

>  <Form> (981)
free base

>  <CAS> (981)
525-82-6

>  <URL> (981)
http://selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (982)
2084

>  <Formula> (982)
C7H6O4

>  <MolWeight> (982)
154.12014

>  <Cat> (982)
S3975

>  <Name> (982)
Protocatechuic acid

>  <Synonyms> (982)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (982)
Apoptosis related

>  <Form> (982)
free base

>  <CAS> (982)
99-50-3

>  <URL> (982)
http://selleckchem.com/products/protocatechuic-acid.html

$$$$
S3976 Acetylvanillin.cdx
csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (983)
2085

>  <Formula> (983)
C10H10O4

>  <MolWeight> (983)
194.184

>  <Cat> (983)
S3976

>  <Name> (983)
Acetylvanillin

>  <Synonyms> (983)
Acetovanillin, Vanillin acetate, 4-Acetoxy-3-methoxybenzaldehyde, 4-Formyl-2-methoxyphenyl acetate

>  <Target> (983)
Others

>  <Form> (983)
free base

>  <CAS> (983)
881-68-5

>  <URL> (983)
http://selleckchem.com/products/acetylvanillin.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (984)
2086

>  <Formula> (984)
C10H18O

>  <MolWeight> (984)
154.24932

>  <Cat> (984)
S3977

>  <Name> (984)
(-)-Borneol

>  <Synonyms> (984)
L-Borneol

>  <Target> (984)
GABA Receptor

>  <Form> (984)
free base

>  <CAS> (984)
464-45-9

>  <URL> (984)
http://selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (985)
2088

>  <Formula> (985)
C8H11NO3

>  <MolWeight> (985)
169.17784

>  <Cat> (985)
S3980

>  <Name> (985)
Pyridoxine

>  <Synonyms> (985)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (985)
Vitamin

>  <Form> (985)
free base

>  <CAS> (985)
65-23-6

>  <URL> (985)
http://selleckchem.com/products/pyridoxine.html

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (986)
2094

>  <Formula> (986)
C8H8O3

>  <MolWeight> (986)
152.14732

>  <Cat> (986)
S3985

>  <Name> (986)
Methyl 4-hydroxybenzoate

>  <Synonyms> (986)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (986)
Fungal

>  <Form> (986)
free base

>  <CAS> (986)
99-76-3

>  <URL> (986)
http://selleckchem.com/products/methyl-4-hydroxybenzoate.html

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  6  4  1  0  0  0  0
  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (987)
2095

>  <Formula> (987)
C5H10O5

>  <MolWeight> (987)
150.1299

>  <Cat> (987)
S3986

>  <Name> (987)
L-Arabinose

>  <Synonyms> (987)
L-Ara

>  <Target> (987)
Others

>  <Form> (987)
free base

>  <CAS> (987)
87-72-9

>  <URL> (987)
http://selleckchem.com/products/l-arabinose.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (988)
2096

>  <Formula> (988)
C11H12N2O2

>  <MolWeight> (988)
204.22518

>  <Cat> (988)
S3987

>  <Name> (988)
L-Tryptophan

>  <Synonyms> (988)
N/A

>  <Target> (988)
Others

>  <Form> (988)
free base

>  <CAS> (988)
73-22-3

>  <URL> (988)
http://selleckchem.com/products/l-tryptophan.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (989)
2098

>  <Formula> (989)
C10H12O

>  <MolWeight> (989)
148.20168

>  <Cat> (989)
S3990

>  <Name> (989)
Trans-Anethole

>  <Synonyms> (989)
4-Propenylanisole

>  <Target> (989)
Fungal

>  <Form> (989)
free base

>  <CAS> (989)
4180-23-8

>  <URL> (989)
http://selleckchem.com/products/trans-tnethole.html

$$$$
S3991 Ketoisophorone.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5030    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    5.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (990)
2099

>  <Formula> (990)
C9H12O2

>  <MolWeight> (990)
152.19038

>  <Cat> (990)
S3991

>  <Name> (990)
Ketoisophorone

>  <Synonyms> (990)
4-Oxoisophorone; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione

>  <Target> (990)
Others

>  <Form> (990)
free base

>  <CAS> (990)
1125-21-9

>  <URL> (990)
http://selleckchem.com/products/ketoisophorone.html

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/04192409502D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    8.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4462    1.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8836    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746    5.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    2.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (991)
2100

>  <Formula> (991)
C12H26O13

>  <MolWeight> (991)
378.32704

>  <Cat> (991)
S3992

>  <Name> (991)
D-(+)-Trehalose dihydrate

>  <Synonyms> (991)
N/A

>  <Target> (991)
Others

>  <Form> (991)
dihydrate

>  <CAS> (991)
6138-23-4

>  <URL> (991)
http://selleckchem.com/products/d-trehalose-dihyd.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (992)
2101

>  <Formula> (992)
C10H12O4

>  <MolWeight> (992)
196.19988

>  <Cat> (992)
S3993

>  <Name> (992)
Ethyl Vanillate

>  <Synonyms> (992)
Bourbonal, Ethylprotal

>  <Target> (992)
Dehydrogenase

>  <Form> (992)
free base

>  <CAS> (992)
617-05-0

>  <URL> (992)
http://selleckchem.com/products/ethylvanillate.html

$$$$
S3994 Methyl Cholate.cdx
csChFnd80/04192409502D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.0724    2.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8547    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    4.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6154    3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8547    4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154    5.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0724    5.6044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2790    6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4302    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722    6.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    7.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    7.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8820    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2465    8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1919    7.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632    9.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461    7.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    4.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 34  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (993)
2102

>  <Formula> (993)
C25H42O5

>  <MolWeight> (993)
422.59798

>  <Cat> (993)
S3994

>  <Name> (993)
Methyl Cholate

>  <Synonyms> (993)
Cholic acid methyl ester

>  <Target> (993)
Others

>  <Form> (993)
free base

>  <CAS> (993)
1448-36-8

>  <URL> (993)
http://selleckchem.com/products/methyl-cholate.html

$$$$
S3995 Guaiazulene.cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2834    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    5.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (994)
2103

>  <Formula> (994)
C15H18

>  <MolWeight> (994)
198.30342

>  <Cat> (994)
S3995

>  <Name> (994)
Guaiazulene

>  <Synonyms> (994)
Azulon, Vetivazulen

>  <Target> (994)
Others

>  <Form> (994)
free base

>  <CAS> (994)
489-84-9

>  <URL> (994)
http://selleckchem.com/products/guaiazulene.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (995)
2104

>  <Formula> (995)
C8H14O2S2

>  <MolWeight> (995)
206.32556

>  <Cat> (995)
S3996

>  <Name> (995)
Thioctic acid

>  <Synonyms> (995)
DL-¦Á-Lipoic Acid

>  <Target> (995)
Others

>  <Form> (995)
free base

>  <CAS> (995)
1077-28-7

>  <URL> (995)
http://selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (996)
2106

>  <Formula> (996)
C8H14O2S2

>  <MolWeight> (996)
206.32556

>  <Cat> (996)
S3998

>  <Name> (996)
(+)-¦Á-Lipoic acid

>  <Synonyms> (996)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (996)
LTR,NF-¦ÊB

>  <Form> (996)
free base

>  <CAS> (996)
1200-22-2

>  <URL> (996)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (997)
2109

>  <Formula> (997)
C14H22N2O3

>  <MolWeight> (997)
266.33608

>  <Cat> (997)
S4817

>  <Name> (997)
Atenolol

>  <Synonyms> (997)
Tenormin, Normiten, Blokium

>  <Target> (997)
Adrenergic Receptor

>  <Form> (997)
free base

>  <CAS> (997)
29122-68-7

>  <URL> (997)
http://selleckchem.com/products/atenolol.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/04192409502D

 51 55  0  0  0  0  0  0  0  0999 V2000
   11.6416    9.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2495    9.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    6.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898    8.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3488    9.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    8.6239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2150    7.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    9.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   11.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   12.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   13.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   12.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   13.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   12.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   11.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.7053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    4.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9182    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5593    5.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    3.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064    7.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0294    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0005    9.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7373   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3458    9.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3357    8.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   11.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756   11.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   13.1497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938   13.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4872   13.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1862   14.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   15.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5707   15.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  7  9  1  6  0  0  0
 25 24  1  0  0  0  0
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 26 30  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
  4 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  1  1  0  0  0  0
  1 41  1  6  0  0  0
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 41 45  2  0  0  0  0
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 46 47  2  0  0  0  0
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 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 49  1  0  0  0  0
M  END
>  <Mol_ID> (998)
2113

>  <Formula> (998)
C35H46ClN5O9S

>  <MolWeight> (998)
748.28584

>  <Cat> (998)
S4935

>  <Name> (998)
Asunaprevir (BMS-650032)

>  <Synonyms> (998)
BMS-650032

>  <Target> (998)
HCV Protease

>  <Form> (998)
free base

>  <CAS> (998)
630420-16-5

>  <URL> (998)
http://selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/04192409502D

 55 61  0  0  0  0  0  0  0  0999 V2000
   10.8188    8.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    9.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3304   14.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7329   14.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897   13.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   12.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6942   11.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    8.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406   15.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (999)
2115

>  <Formula> (999)
C38H47N5O7S2

>  <MolWeight> (999)
749.93908

>  <Cat> (999)
S5015

>  <Name> (999)
Simeprevir (TMC435)

>  <Synonyms> (999)
TMC-435350

>  <Target> (999)
HCV Protease

>  <Form> (999)
free base

>  <CAS> (999)
923604-59-5

>  <URL> (999)
http://selleckchem.com/products/simeprevir.html

$$$$
S3074 Chlortalidone.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,000)
2120

>  <Formula> (1,000)
C14H11ClN2O4S

>  <MolWeight> (1,000)
338.76614

>  <Cat> (1,000)
S3074

>  <Name> (1,000)
Chlorthalidone

>  <Synonyms> (1,000)
Chlortalidone

>  <Target> (1,000)
Sodium Channel

>  <Form> (1,000)
free base

>  <CAS> (1,000)
77-36-1

>  <URL> (1,000)
http://selleckchem.com/products/chlorthalidone-chlortalidone.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/04192409502D

 71 78  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,001)
2121

>  <Formula> (1,001)
C48H78O20

>  <MolWeight> (1,001)
975.12092

>  <Cat> (1,001)
S3843

>  <Name> (1,001)
Madecassoside

>  <Synonyms> (1,001)
Asiaticoside A

>  <Target> (1,001)
Others

>  <Form> (1,001)
free base

>  <CAS> (1,001)
34540-22-2

>  <URL> (1,001)
http://selleckchem.com/products/madecassoside.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/04192409502D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (1,002)
2126

>  <Formula> (1,002)
C2H5NO3R

>  <MolWeight> (1,002)
91.066

>  <Cat> (1,002)
S4989

>  <Name> (1,002)
AOA hemihydrochloride

>  <Synonyms> (1,002)
Aminooxyacetic acid hemihydrochloride, Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, Aminooxyacetate hemihydrochloride

>  <Target> (1,002)
Transferase

>  <Form> (1,002)
hemihydrochloride

>  <CAS> (1,002)
2921-14-4

>  <URL> (1,002)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,003)
2127

>  <Formula> (1,003)
C10H14O2

>  <MolWeight> (1,003)
166.21696

>  <Cat> (1,003)
S4990

>  <Name> (1,003)
TBHQ

>  <Synonyms> (1,003)
Tert-butylhydroquinone

>  <Target> (1,003)
Nrf2

>  <Form> (1,003)
free base

>  <CAS> (1,003)
1948-33-0

>  <URL> (1,003)
http://selleckchem.com/products/tbhq.html

$$$$
S4991 Valpromide.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
2133

>  <Formula> (1,004)
C8H17NO

>  <MolWeight> (1,004)
143.22668

>  <Cat> (1,004)
S4991

>  <Name> (1,004)
Valpromide

>  <Synonyms> (1,004)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (1,004)
Epoxide Hydrolase

>  <Form> (1,004)
free base

>  <CAS> (1,004)
2430-27-5

>  <URL> (1,004)
http://selleckchem.com/products/valpromide.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/04192409502D

 93100  0  0  0  0  0  0  0  0999 V2000
    4.5613   14.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5613   13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6915   15.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8965   14.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   12.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   12.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   16.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   14.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   16.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   16.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   14.2301    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    4.6321   10.8926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275   11.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   11.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   18.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   15.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   17.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   13.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    9.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    9.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   12.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   10.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   18.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   15.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   17.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632   16.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169   18.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    8.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   13.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3640   11.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   19.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463   17.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8597   18.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825   15.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    6.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    8.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7297    9.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,005)
2134

>  <Formula> (1,005)
C63H91CoN13O14P

>  <MolWeight> (1,005)
1344.382301

>  <Cat> (1,005)
S4994

>  <Name> (1,005)
Methylcobalamin

>  <Synonyms> (1,005)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,005)
Vitamin

>  <Form> (1,005)
inner salt

>  <CAS> (1,005)
13422-55-4

>  <URL> (1,005)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/04192409502D

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    4.1928    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
2136

>  <Formula> (1,006)
C14H18N2O

>  <MolWeight> (1,006)
230.30552

>  <Cat> (1,006)
S4837

>  <Name> (1,006)
Ibudilast

>  <Synonyms> (1,006)
KC-404, AV411, MN166

>  <Target> (1,006)
PDE

>  <Form> (1,006)
free base

>  <CAS> (1,006)
50847-11-5

>  <URL> (1,006)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
2139

>  <Formula> (1,007)
C9H13N3O

>  <MolWeight> (1,007)
179.21902

>  <Cat> (1,007)
S4856

>  <Name> (1,007)
Iproniazid

>  <Synonyms> (1,007)
Marsilid, Iprazid

>  <Target> (1,007)
MAO

>  <Form> (1,007)
free base

>  <CAS> (1,007)
54-92-2

>  <URL> (1,007)
http://selleckchem.com/products/Iproniazid.html

$$$$
S5006 Teprenone.cdx
csChFnd80/04192409502D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,008)
2142

>  <Formula> (1,008)
C23H38O

>  <MolWeight> (1,008)
330.54722

>  <Cat> (1,008)
S5006

>  <Name> (1,008)
Teprenone

>  <Synonyms> (1,008)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,008)
HSP (HSP90)

>  <CAS> (1,008)
6809-52-5

>  <URL> (1,008)
http://selleckchem.com/products/teprenone.html

$$$$
S4858 Tryptophol.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    5.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
2147

>  <Formula> (1,009)
C10H11NO

>  <MolWeight> (1,009)
161.20044

>  <Cat> (1,009)
S4858

>  <Name> (1,009)
Tryptophol

>  <Synonyms> (1,009)
Indole-3-ethanol

>  <Target> (1,009)
Others

>  <CAS> (1,009)
526-55-6

>  <URL> (1,009)
http://selleckchem.com/products/tryptophol.html

$$$$
S4859 TriacetonaMine.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5912    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,010)
2148

>  <Formula> (1,010)
C9H17NO

>  <MolWeight> (1,010)
155.23738

>  <Cat> (1,010)
S4859

>  <Name> (1,010)
TriacetonaMine

>  <Synonyms> (1,010)
2,2,6,6-Tetramethyl-4-piperidinone; Tempidon; Tmpone; Odoratine; Vincubine

>  <Target> (1,010)
ADC Cytotoxin

>  <Form> (1,010)
free base

>  <CAS> (1,010)
826-36-8

>  <URL> (1,010)
http://selleckchem.com/products/triacetonamine.html

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,011)
2149

>  <Formula> (1,011)
C5H4O3

>  <MolWeight> (1,011)
112.08346

>  <Cat> (1,011)
S4864

>  <Name> (1,011)
2-Furoic acid

>  <Synonyms> (1,011)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (1,011)
ATP-citrate lyase

>  <Form> (1,011)
free base

>  <CAS> (1,011)
88-14-2

>  <URL> (1,011)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S4868 Xanthinol Nicotinate.cdx
csChFnd80/04192409502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6398    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    3.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    5.5709    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    6.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    4.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    7.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317    8.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    9.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   10.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    3.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
2150

>  <Formula> (1,012)
C19H26N6O6

>  <MolWeight> (1,012)
434.44634

>  <Cat> (1,012)
S4868

>  <Name> (1,012)
Xanthinol Nicotinate

>  <Synonyms> (1,012)
Complamin, Angioamin

>  <Target> (1,012)
Others

>  <Form> (1,012)
Nicotinate

>  <CAS> (1,012)
437-74-1

>  <URL> (1,012)
http://selleckchem.com/products/xanthinol-nicotinate.html

$$$$
S4940 Maltol.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
2155

>  <Formula> (1,013)
C6H6O3

>  <MolWeight> (1,013)
126.11004

>  <Cat> (1,013)
S4940

>  <Name> (1,013)
Maltol

>  <Synonyms> (1,013)
Larixinic acid, Palatone, Veltol

>  <Target> (1,013)
Antioxidant

>  <CAS> (1,013)
118-71-8

>  <URL> (1,013)
http://selleckchem.com/products/maltol.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,014)
2157

>  <Formula> (1,014)
C4H4O4

>  <MolWeight> (1,014)
116.07216

>  <Cat> (1,014)
S4952

>  <Name> (1,014)
Fumaric acid

>  <Synonyms> (1,014)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic acid, Fumarate

>  <Target> (1,014)
Others

>  <Form> (1,014)
free base

>  <CAS> (1,014)
110-17-8

>  <URL> (1,014)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4969 Tropine.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,015)
2159

>  <Formula> (1,015)
C8H15NO

>  <MolWeight> (1,015)
141.2108

>  <Cat> (1,015)
S4969

>  <Name> (1,015)
Tropine

>  <Synonyms> (1,015)
Pseudotropine, 3alpha-Tropanol

>  <Target> (1,015)
Others

>  <Form> (1,015)
free base

>  <CAS> (1,015)
120-29-6

>  <URL> (1,015)
http://selleckchem.com/products/tropine.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/04192409502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,016)
2161

>  <Formula> (1,016)
C32H40O8

>  <MolWeight> (1,016)
552.6552

>  <Cat> (1,016)
S3832

>  <Name> (1,016)
Euphorbiasteroid

>  <Synonyms> (1,016)
Euphorbia factor L1

>  <Target> (1,016)
AMPK

>  <Form> (1,016)
free base

>  <CAS> (1,016)
28649-59-4

>  <URL> (1,016)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/04192409502D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,017)
2162

>  <Formula> (1,017)
C3H8ClNO2S

>  <MolWeight> (1,017)
157.61912

>  <Cat> (1,017)
S4815

>  <Name> (1,017)
L-Cysteine HCl

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Others

>  <Form> (1,017)
hydrochloride

>  <CAS> (1,017)
52-89-1

>  <URL> (1,017)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4819 Saccharin.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
2164

>  <Formula> (1,018)
C7H5NO3S

>  <MolWeight> (1,018)
183.1845

>  <Cat> (1,018)
S4819

>  <Name> (1,018)
Saccharin

>  <Synonyms> (1,018)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (1,018)
Others

>  <Form> (1,018)
free base

>  <CAS> (1,018)
81-07-2

>  <URL> (1,018)
http://selleckchem.com/products/saccharin.html

$$$$
S4830 Maltose.cdx
csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4892    4.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    5.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6696    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2204    2.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    7.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3888    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8820    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    6.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8970    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  1  1  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,019)
2165

>  <Formula> (1,019)
C12H22O11

>  <MolWeight> (1,019)
342.29648

>  <Cat> (1,019)
S4830

>  <Name> (1,019)
Maltose

>  <Synonyms> (1,019)
Maltobiose, Malt Sugar, Beta-Maltose, D-Maltose

>  <Target> (1,019)
Others

>  <Form> (1,019)
free base

>  <CAS> (1,019)
69-79-4

>  <URL> (1,019)
http://selleckchem.com/products/maltose.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/04192409502D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
2166

>  <Formula> (1,020)
C19H30O5

>  <MolWeight> (1,020)
338.4385

>  <Cat> (1,020)
S4831

>  <Name> (1,020)
Piperonyl butoxide

>  <Synonyms> (1,020)
Butacide, Ethanol butoxide, Pyrenone 606,ENT-14250

>  <Target> (1,020)
P450 (e.g. CYP17)

>  <CAS> (1,020)
51-03-6

>  <URL> (1,020)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4860 Indole-3-carboxylic acid.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    4.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
2170

>  <Formula> (1,021)
C9H7NO2

>  <MolWeight> (1,021)
161.15738

>  <Cat> (1,021)
S4860

>  <Name> (1,021)
Indole-3-carboxylic acid

>  <Synonyms> (1,021)
3-Indoleformic acid, 3-Carboxyindole, ¦Â-Indolylcarboxylic acid, 3-indolecarboxylate, 3-indoleformate

>  <Target> (1,021)
Others

>  <CAS> (1,021)
771-50-6

>  <URL> (1,021)
http://selleckchem.com/products/indole-carboxylic-acid.html

$$$$
S4861 Oxindole.cdx
csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,022)
2171

>  <Formula> (1,022)
C8H7NO

>  <MolWeight> (1,022)
133.14728

>  <Cat> (1,022)
S4861

>  <Name> (1,022)
Oxindole

>  <Synonyms> (1,022)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (1,022)
Bacterial,HIV

>  <Form> (1,022)
free base

>  <CAS> (1,022)
59-48-3

>  <URL> (1,022)
http://selleckchem.com/products/oxindole.html

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.7097    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.8001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052    1.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    4.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
2172

>  <Formula> (1,023)
C8H12NO7P

>  <MolWeight> (1,023)
265.157141

>  <Cat> (1,023)
S4871

>  <Name> (1,023)
Pyridoxal 5-phosphate monohydrate

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Vitamin

>  <Form> (1,023)
hydrate

>  <CAS> (1,023)
41468-25-1

>  <URL> (1,023)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
2176

>  <Formula> (1,024)
C10H13N5O

>  <MolWeight> (1,024)
219.24312

>  <Cat> (1,024)
S4884

>  <Name> (1,024)
Trans-Zeatin

>  <Synonyms> (1,024)
(E)-Zeatin

>  <Target> (1,024)
ERK,JNK,MMP,p38 MAPK

>  <CAS> (1,024)
1637-39-4

>  <URL> (1,024)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4893 Cytosine.cdx
csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    4.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    0.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,025)
2179

>  <Formula> (1,025)
C4H5N3O

>  <MolWeight> (1,025)
111.102

>  <Cat> (1,025)
S4893

>  <Name> (1,025)
Cytosine

>  <Synonyms> (1,025)
4-Amino-2-hydroxypyrimidine, Cytosinimine

>  <Target> (1,025)
Others

>  <Form> (1,025)
free base

>  <CAS> (1,025)
71-30-7

>  <URL> (1,025)
http://selleckchem.com/products/cytosine.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,026)
2180

>  <Formula> (1,026)
C6H8O6

>  <MolWeight> (1,026)
176.12412

>  <Cat> (1,026)
S4894

>  <Name> (1,026)
D-Glucurone

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Others

>  <Form> (1,026)
free base

>  <CAS> (1,026)
32449-92-6

>  <URL> (1,026)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4938 Cedrol.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (1,027)
2185

>  <Formula> (1,027)
C15H26O

>  <MolWeight> (1,027)
222.36634

>  <Cat> (1,027)
S4938

>  <Name> (1,027)
Cedrol

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
P450 (e.g. CYP17)

>  <Form> (1,027)
free base

>  <CAS> (1,027)
77-53-2

>  <URL> (1,027)
http://selleckchem.com/products/cedrol.html

$$$$
S4939 cis-Aconitic acid.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.1205    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
2186

>  <Formula> (1,028)
C6H6O6

>  <MolWeight> (1,028)
174.10824

>  <Cat> (1,028)
S4939

>  <Name> (1,028)
cis-Aconitic acid

>  <Synonyms> (1,028)
cis-aconitate, Achilleic acid, Citridinic acid, Equisetic acid, Pyrocitric acid

>  <Target> (1,028)
Others

>  <Form> (1,028)
free base

>  <CAS> (1,028)
585-84-2

>  <URL> (1,028)
http://selleckchem.com/products/cis-aconitic-acid.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
2188

>  <Formula> (1,029)
C7H6O4

>  <MolWeight> (1,029)
154.12014

>  <Cat> (1,029)
S4946

>  <Name> (1,029)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (1,029)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic acid

>  <Target> (1,029)
Anti-infection

>  <Form> (1,029)
free base

>  <CAS> (1,029)
303-38-8

>  <URL> (1,029)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,030)
2189

>  <Formula> (1,030)
C26H43NO6

>  <MolWeight> (1,030)
465.62272

>  <Cat> (1,030)
S4958

>  <Name> (1,030)
Glycocholic acid

>  <Synonyms> (1,030)
Cholylglycine, Glycocholate

>  <Target> (1,030)
Others

>  <Form> (1,030)
free base

>  <CAS> (1,030)
475-31-0

>  <URL> (1,030)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
2190

>  <Formula> (1,031)
C9H9N

>  <MolWeight> (1,031)
131.17446

>  <Cat> (1,031)
S4959

>  <Name> (1,031)
Skatole

>  <Synonyms> (1,031)
3-methylindole, Scatole

>  <Target> (1,031)
Bacterial

>  <CAS> (1,031)
83-34-1

>  <URL> (1,031)
http://selleckchem.com/products/skatole.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
2191

>  <Formula> (1,032)
C12H14O5

>  <MolWeight> (1,032)
238.23656

>  <Cat> (1,032)
S4961

>  <Name> (1,032)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
GABA Receptor

>  <Form> (1,032)
free base

>  <CAS> (1,032)
90-50-6

>  <URL> (1,032)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4963 Purpurin.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8611    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    4.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  9 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,033)
2192

>  <Formula> (1,033)
C14H8O5

>  <MolWeight> (1,033)
256.21032

>  <Cat> (1,033)
S4963

>  <Name> (1,033)
Purpurin

>  <Synonyms> (1,033)
1,2,4-Trihydroxyanthraquinone, Hydroxylizaric acid, Verantin

>  <Target> (1,033)
Fungal,P450 (e.g. CYP17)

>  <Form> (1,033)
free base

>  <CAS> (1,033)
81-54-9

>  <URL> (1,033)
http://selleckchem.com/products/purpurin.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/04192409502D

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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
2195

>  <Formula> (1,034)
C10H8O4

>  <MolWeight> (1,034)
192.16812

>  <Cat> (1,034)
S4966

>  <Name> (1,034)
4-Methylesculetin

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
Immunology & Inflammation related,Interleukins,Peroxidases

>  <Form> (1,034)
free base

>  <CAS> (1,034)
529-84-0

>  <URL> (1,034)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/04192409502D

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    9.7115    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9203    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6509    5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5568    6.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    4.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7687    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    7.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
2197

>  <Formula> (1,035)
C27H31N7OS

>  <MolWeight> (1,035)
501.64634

>  <Cat> (1,035)
S4975

>  <Name> (1,035)
Fimasartan

>  <Synonyms> (1,035)
Kanarb

>  <Target> (1,035)
Angiotensin Receptor

>  <Form> (1,035)
free base

>  <CAS> (1,035)
247257-48-3

>  <URL> (1,035)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/04192409502D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,036)
2198

>  <Formula> (1,036)
C34H38N3O7P

>  <MolWeight> (1,036)
631.655181

>  <Cat> (1,036)
S4977

>  <Name> (1,036)
Efonidipine

>  <Synonyms> (1,036)
NZ-105

>  <Target> (1,036)
Calcium Channel

>  <Form> (1,036)
free base

>  <CAS> (1,036)
111011-63-3

>  <URL> (1,036)
http://selleckchem.com/products/efonidipine.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/04192409502D

 32 32  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,037)
2204

>  <Formula> (1,037)
C25H36Cl2N2O3

>  <MolWeight> (1,037)
483.47094

>  <Cat> (1,037)
S5020

>  <Name> (1,037)
Tilorone dihydrochloride

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Antiviral,IFN

>  <Form> (1,037)
dihydrochloride

>  <CAS> (1,037)
27591-69-1

>  <URL> (1,037)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
2207

>  <Formula> (1,038)
C15H12O2

>  <MolWeight> (1,038)
224.25458

>  <Cat> (1,038)
S4937

>  <Name> (1,038)
4'-Hydroxychalcone

>  <Synonyms> (1,038)
P-Cinnamoylphenol

>  <Target> (1,038)
NF-¦ÊB

>  <Form> (1,038)
free base

>  <CAS> (1,038)
2657-25-2

>  <URL> (1,038)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
2210

>  <Formula> (1,039)
C6H8O2

>  <MolWeight> (1,039)
112.12652

>  <Cat> (1,039)
S4983

>  <Name> (1,039)
Sorbic acid

>  <Synonyms> (1,039)
2,4-Hexadienoic acid

>  <Target> (1,039)
Bacterial

>  <Form> (1,039)
free base

>  <CAS> (1,039)
110-44-1

>  <URL> (1,039)
http://selleckchem.com/products/sorbic-acid.html

$$$$
Sodium valproate.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
2212

>  <Formula> (1,040)
C8H15NaO2

>  <MolWeight> (1,040)
166.19327

>  <Cat> (1,040)
S1168

>  <Name> (1,040)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (1,040)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (1,040)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,040)
Sodium salt

>  <CAS> (1,040)
1069-66-5

>  <URL> (1,040)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/04192409502D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1425    3.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3698    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9212    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5715    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    5.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8244    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9212    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    6.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1425    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8244    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    7.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363    8.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3878    8.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0180    4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    7.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8363    9.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    8.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0934    6.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958    7.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    9.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958    6.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8349    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1425    4.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    2.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212    2.8597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292    7.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    0.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 37  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  6  0  0  0
 14 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 20 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
2214

>  <Formula> (1,041)
C28H48O6

>  <MolWeight> (1,041)
480.67712

>  <Cat> (1,041)
S3882

>  <Name> (1,041)
Brassinolide

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Others

>  <Form> (1,041)
free base

>  <CAS> (1,041)
72962-43-7

>  <URL> (1,041)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/04192409502D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   13.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6287    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4000   14.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   13.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    1.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2001    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4478   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001    1.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9905   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    4.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6191    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2475   19.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   18.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    3.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999    4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    8.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   12.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430   12.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 64  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 65  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 18  1  6  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 14  1  1  0  0  0
 13 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 66  1  6  0  0  0
 16 22  1  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
 31 24  1  1  0  0  0
 25 32  1  0  0  0  0
 26 33  1  1  0  0  0
 29 34  1  6  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 40 34  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  6  0  0  0
 53 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  1  0  0  0
 58 61  1  0  0  0  0
 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (1,042)
2215

>  <Formula> (1,042)
C47H80O18

>  <MolWeight> (1,042)
933.1273

>  <Cat> (1,042)
S3785

>  <Name> (1,042)
Notoginsenoside R1

>  <Synonyms> (1,042)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (1,042)
Akt,ERK,PAI-1,PI3K

>  <Form> (1,042)
free base

>  <CAS> (1,042)
80418-24-2

>  <URL> (1,042)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    3.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
2216

>  <Formula> (1,043)
C7H6O3

>  <MolWeight> (1,043)
138.12074

>  <Cat> (1,043)
S3952

>  <Name> (1,043)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (1,043)
protocatechuic aldehyde

>  <Target> (1,043)
Others

>  <Form> (1,043)
free base

>  <CAS> (1,043)
139-85-5

>  <URL> (1,043)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3958 3,5-Diiodotyrosine Dihydrate.cdx
csChFnd80/04192409502D

 17 15  0  0  0  0  0  0  0  0999 V2000
    5.6555    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    3.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2330    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    4.1977    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0779    2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    1.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006    3.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,044)
2217

>  <Formula> (1,044)
C9H13I2NO5

>  <MolWeight> (1,044)
469.01216

>  <Cat> (1,044)
S3958

>  <Name> (1,044)
3,5-Diiodotyrosine Dihydrate

>  <Synonyms> (1,044)
Iodogorgoic acid, apothyrin, jodgorgon

>  <Target> (1,044)
Others

>  <Form> (1,044)
dihydrate

>  <CAS> (1,044)
18835-59-1

>  <URL> (1,044)
http://selleckchem.com/products/3-5-diiodotyrosine-dihydrate.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
2218

>  <Formula> (1,045)
C9H10O4

>  <MolWeight> (1,045)
182.1733

>  <Cat> (1,045)
S3969

>  <Name> (1,045)
Veratric acid

>  <Synonyms> (1,045)
3,4-Dimethoxybenzoic acid

>  <Target> (1,045)
COX,Immunology & Inflammation related,Interleukins,PGES

>  <Form> (1,045)
free base

>  <CAS> (1,045)
93-07-2

>  <URL> (1,045)
http://selleckchem.com/products/veratric-acid.html

$$$$
GW 5074.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
2224

>  <Formula> (1,046)
C15H8Br2INO2

>  <MolWeight> (1,046)
520.94199

>  <Cat> (1,046)
S2872

>  <Name> (1,046)
GW5074

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Apoptosis related,Raf

>  <Form> (1,046)
free base

>  <CAS> (1,046)
220904-83-6

>  <URL> (1,046)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
2225

>  <Formula> (1,047)
C20H28O2

>  <MolWeight> (1,047)
300.43512

>  <Cat> (1,047)
S1379

>  <Name> (1,047)
Isotretinoin

>  <Synonyms> (1,047)
13-cis retinoic acid

>  <Target> (1,047)
Hydroxylase

>  <Form> (1,047)
free base

>  <CAS> (1,047)
4759-48-2

>  <URL> (1,047)
http://selleckchem.com/products/Isotretinoin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/04192409502D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,048)
2228

>  <Formula> (1,048)
C29H36O15

>  <MolWeight> (1,048)
624.58714

>  <Cat> (1,048)
S2323

>  <Name> (1,048)
Methyl-Hesperidin

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Akt,PKC

>  <Form> (1,048)
free base

>  <CAS> (1,048)
11013-97-1

>  <URL> (1,048)
http://selleckchem.com/products/Methyl-Hesperidin.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,049)
2232

>  <Formula> (1,049)
C15H14O6

>  <MolWeight> (1,049)
290.26806

>  <Cat> (1,049)
S4722

>  <Name> (1,049)
(+)-Catechin

>  <Synonyms> (1,049)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (1,049)
Antioxidant

>  <Form> (1,049)
free base

>  <CAS> (1,049)
154-23-4

>  <URL> (1,049)
http://selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,050)
2233

>  <Formula> (1,050)
C21H18O12

>  <MolWeight> (1,050)
462.36042

>  <Cat> (1,050)
S3810

>  <Name> (1,050)
Scutellarin

>  <Synonyms> (1,050)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,050)
Akt,NF-¦ÊB,STAT

>  <Form> (1,050)
free base

>  <CAS> (1,050)
27740-01-8

>  <URL> (1,050)
http://selleckchem.com/products/scutellarin.html

$$$$
Enrofloxacin.cdx
csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,051)
2238

>  <Formula> (1,051)
C19H22FN3O3

>  <MolWeight> (1,051)
359.3946832

>  <Cat> (1,051)
S3059

>  <Name> (1,051)
Enrofloxacin

>  <Synonyms> (1,051)
BAY-Vp2674, PD160788

>  <Target> (1,051)
Antibiotics

>  <Form> (1,051)
free base

>  <CAS> (1,051)
93106-60-6

>  <URL> (1,051)
http://selleckchem.com/products/enrofloxacin.html

$$$$
Hypoxanthine.cdx
csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,052)
2239

>  <Formula> (1,052)
C5H4N4O

>  <MolWeight> (1,052)
136.11146

>  <Cat> (1,052)
S2424

>  <Name> (1,052)
Hypoxanthine

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Others

>  <Form> (1,052)
Free Base

>  <CAS> (1,052)
68-94-0

>  <URL> (1,052)
http://selleckchem.com/products/hypoxanthine.html

$$$$
untitled.cdx
csChFnd80/04192409502D

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   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,053)
2241

>  <Formula> (1,053)
C21H46NO4P

>  <MolWeight> (1,053)
407.568001

>  <Cat> (1,053)
S3056

>  <Name> (1,053)
Miltefosine

>  <Synonyms> (1,053)
Hexadecylphosphocholine

>  <Target> (1,053)
Akt

>  <Form> (1,053)
free base

>  <CAS> (1,053)
58066-85-6

>  <URL> (1,053)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/04192409502D

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    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,054)
2242

>  <Formula> (1,054)
C7H16ClN5O4

>  <MolWeight> (1,054)
269.68604

>  <Cat> (1,054)
S2877

>  <Name> (1,054)
L-NAME HCl

>  <Synonyms> (1,054)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (1,054)
NOS

>  <Form> (1,054)
Hydrochloride

>  <CAS> (1,054)
51298-62-5

>  <URL> (1,054)
http://selleckchem.com/products/l-name-hcl.html

$$$$
Ambroxol HCl.cdx
csChFnd80/04192409502D

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    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (1,055)
2243

>  <Formula> (1,055)
C13H19Br2ClN2O

>  <MolWeight> (1,055)
414.56376

>  <Cat> (1,055)
S3064

>  <Name> (1,055)
Ambroxol HCl

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Sodium Channel

>  <Form> (1,055)
Hydrochloride

>  <CAS> (1,055)
23828-92-4

>  <URL> (1,055)
http://selleckchem.com/products/ambroxol-hcl.html

$$$$
NU7026.cdx
csChFnd80/04192409502D

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 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
2246

>  <Formula> (1,056)
C17H15NO3

>  <MolWeight> (1,056)
281.3059

>  <Cat> (1,056)
S2893

>  <Name> (1,056)
NU7026

>  <Synonyms> (1,056)
LY293646

>  <Target> (1,056)
Apoptosis related,DNA-PK,PI3K

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
154447-35-5

>  <URL> (1,056)
http://selleckchem.com/products/nu7026.html

$$$$
Mozavaptan.cdx
csChFnd80/04192409502D

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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
2249

>  <Formula> (1,057)
C27H29N3O2

>  <MolWeight> (1,057)
427.53806

>  <Cat> (1,057)
S2920

>  <Name> (1,057)
Mozavaptan

>  <Synonyms> (1,057)
OPC-31260

>  <Target> (1,057)
Vasopressin Receptor

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
137975-06-5

>  <URL> (1,057)
http://selleckchem.com/products/mozavaptan.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/04192409502D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7122    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 11 20  1  1  0  0  0
  9 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
2253

>  <Formula> (1,058)
C21H31N3O5

>  <MolWeight> (1,058)
405.48794

>  <Cat> (1,058)
S2076

>  <Name> (1,058)
Lisinopril dihydrate

>  <Synonyms> (1,058)
MK-521 dihydrate

>  <Target> (1,058)
ACE,RAAS

>  <Form> (1,058)
free base

>  <CAS> (1,058)
83915-83-7

>  <URL> (1,058)
http://selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/04192409502D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.9951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   14.6894    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.7951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   16.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   13.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   16.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8116   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   18.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   18.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   20.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951   13.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8951   13.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   12.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   15.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   15.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7180   12.3444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0495   12.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0495   14.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7180   14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2869   11.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2205    9.9807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8306    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9223   10.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1782   14.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5898   15.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4435   16.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   17.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   16.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 26 21  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 16  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 29 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
2254

>  <Formula> (1,059)
C30H45NNaO7P

>  <MolWeight> (1,059)
585.644331

>  <Cat> (1,059)
S2095

>  <Name> (1,059)
Fosinopril Sodium

>  <Synonyms> (1,059)
SQ28555

>  <Target> (1,059)
ACE,RAAS

>  <Form> (1,059)
Sodium Salt

>  <CAS> (1,059)
88889-14-9

>  <URL> (1,059)
http://selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/04192409502D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2682    4.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
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 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
2255

>  <Formula> (1,060)
C22H26N2O2

>  <MolWeight> (1,060)
350.45404

>  <Cat> (1,060)
S2110

>  <Name> (1,060)
Vinpocetine

>  <Synonyms> (1,060)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (1,060)
Sodium Channel

>  <Form> (1,060)
free base

>  <CAS> (1,060)
42971-09-5

>  <URL> (1,060)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9845    0.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    6.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    5.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,061)
2256

>  <Formula> (1,061)
C6H6Cl2N2O4S2

>  <MolWeight> (1,061)
305.15884

>  <Cat> (1,061)
S2177

>  <Name> (1,061)
Dichlorphenamide

>  <Synonyms> (1,061)
Diclofenamide

>  <Target> (1,061)
Carbonic Anhydrase

>  <Form> (1,061)
Free Base

>  <CAS> (1,061)
120-97-8

>  <URL> (1,061)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
Inulin.cdx
csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7929   11.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   11.1603    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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Capivasertib (AZD5363)

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N/A

>  <Target> (1,070)
Akt

>  <Form> (1,070)
free base

>  <CAS> (1,070)
1143532-39-1

>  <URL> (1,070)
http://selleckchem.com/products/azd5363.html

$$$$
NSC23766.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,071)
2281

>  <Formula> (1,071)
C24H38Cl3N7

>  <MolWeight> (1,071)
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>  <Cat> (1,071)
S8031

>  <Name> (1,071)
NSC 23766

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Rho

>  <Form> (1,071)
HCl

>  <CAS> (1,071)
1177865-17-6

>  <URL> (1,071)
http://selleckchem.com/products/nsc-23766.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/04192409502D

  7  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,072)
2283

>  <Formula> (1,072)
FNa2O3P

>  <MolWeight> (1,072)
143.9499042

>  <Cat> (1,072)
S4013

>  <Name> (1,072)
Sodium Monofluorophosphate

>  <Synonyms> (1,072)
NSC248

>  <Target> (1,072)
phosphatase

>  <Form> (1,072)
Disodium salt

>  <CAS> (1,072)
10163-15-2

>  <URL> (1,072)
http://selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,073)
2284

>  <Formula> (1,073)
C22H17ClN6O

>  <MolWeight> (1,073)
416.86298

>  <Cat> (1,073)
S7028

>  <Name> (1,073)
Duvelisib (IPI-145)

>  <Synonyms> (1,073)
INK1197

>  <Target> (1,073)
PI3K

>  <Form> (1,073)
free base

>  <CAS> (1,073)
1201438-56-3

>  <URL> (1,073)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
Necrostatin-1.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,074)
2286

>  <Formula> (1,074)
C13H13N3OS

>  <MolWeight> (1,074)
259.32682

>  <Cat> (1,074)
S8037

>  <Name> (1,074)
Necrostatin-1

>  <Synonyms> (1,074)
Nec-1

>  <Target> (1,074)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (1,074)
free base

>  <CAS> (1,074)
4311-88-0

>  <URL> (1,074)
http://selleckchem.com/products/necrostatin-1.html

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,075)
2288

>  <Formula> (1,075)
C5H9NO4

>  <MolWeight> (1,075)
147.12926

>  <Cat> (1,075)
S7072

>  <Name> (1,075)
NMDA (N-Methyl-D-aspartic acid)

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
NMDAR

>  <Form> (1,075)
free base

>  <CAS> (1,075)
6384-92-5

>  <URL> (1,075)
http://selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/04192409502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.6483    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,076)
2293

>  <Formula> (1,076)
C25H32N4O7S

>  <MolWeight> (1,076)
532.60918

>  <Cat> (1,076)
S7049

>  <Name> (1,076)
Oprozomib (ONX 0912)

>  <Synonyms> (1,076)
PR-047

>  <Target> (1,076)
Proteasome

>  <Form> (1,076)
free base

>  <CAS> (1,076)
935888-69-0

>  <URL> (1,076)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,077)
2295

>  <Formula> (1,077)
C23H27ClO7

>  <MolWeight> (1,077)
450.90928

>  <Cat> (1,077)
S8022

>  <Name> (1,077)
Empagliflozin (BI 10773)

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
SGLT

>  <Form> (1,077)
free base

>  <CAS> (1,077)
864070-44-0

>  <URL> (1,077)
http://selleckchem.com/products/empagliflozin-bi10773.html

$$$$
WY 14643.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,078)
2300

>  <Formula> (1,078)
C14H14ClN3O2S

>  <MolWeight> (1,078)
323.79786

>  <Cat> (1,078)
S8029

>  <Name> (1,078)
WY-14643 (Pirinixic Acid)

>  <Synonyms> (1,078)
NSC 310038

>  <Target> (1,078)
PPAR

>  <Form> (1,078)
free base

>  <CAS> (1,078)
50892-23-4

>  <URL> (1,078)
http://selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Butein.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,079)
2304

>  <Formula> (1,079)
C15H12O5

>  <MolWeight> (1,079)
272.25278

>  <Cat> (1,079)
S8036

>  <Name> (1,079)
Butein

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
EGFR

>  <Form> (1,079)
free base

>  <CAS> (1,079)
487-52-5

>  <URL> (1,079)
http://selleckchem.com/products/butein.html

$$$$
Mildronate.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,080)
2305

>  <Formula> (1,080)
C6H15N2O2+

>  <MolWeight> (1,080)
147.1955

>  <Cat> (1,080)
S4130

>  <Name> (1,080)
Mildronate

>  <Synonyms> (1,080)
Meldonium, MET-88, Quaterin

>  <Target> (1,080)
Hydroxylase

>  <Form> (1,080)
free base

>  <CAS> (1,080)
76144-81-5

>  <URL> (1,080)
http://selleckchem.com/products/mildronate.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,081)
2309

>  <Formula> (1,081)
C19H20Br2N6O4S

>  <MolWeight> (1,081)
588.2729

>  <Cat> (1,081)
S8051

>  <Name> (1,081)
Macitentan?(ACT 064992)

>  <Synonyms> (1,081)
ACT 064992

>  <Target> (1,081)
Endothelin Receptor

>  <Form> (1,081)
free base

>  <CAS> (1,081)
441798-33-0

>  <URL> (1,081)
http://selleckchem.com/products/macitentan.html

$$$$
Zebularine.cdx
csChFnd80/04192409502D

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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,082)
2310

>  <Formula> (1,082)
C9H12N2O5

>  <MolWeight> (1,082)
228.20198

>  <Cat> (1,082)
S7113

>  <Name> (1,082)
Zebularine (NSC 309132)

>  <Synonyms> (1,082)
4-Deoxyuridine

>  <Target> (1,082)
DNA Methyltransferase

>  <Form> (1,082)
free base

>  <CAS> (1,082)
3690-10-6

>  <URL> (1,082)
http://selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,083)
2311

>  <Formula> (1,083)
C15H12ClF3N2O3S

>  <MolWeight> (1,083)
392.7805896

>  <Cat> (1,083)
S8025

>  <Name> (1,083)
GSK3787

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
PPAR

>  <Form> (1,083)
free base

>  <CAS> (1,083)
188591-46-0

>  <URL> (1,083)
http://selleckchem.com/products/gsk3787.html

$$$$
GDC-0349.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,084)
2313

>  <Formula> (1,084)
C24H32N6O3

>  <MolWeight> (1,084)
452.54928

>  <Cat> (1,084)
S8040

>  <Name> (1,084)
GDC-0349

>  <Synonyms> (1,084)
RG-7603

>  <Target> (1,084)
mTOR

>  <Form> (1,084)
free base

>  <CAS> (1,084)
1207360-89-1

>  <URL> (1,084)
http://selleckchem.com/products/gdc-0349.html

$$$$
Embelin.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,085)
2315

>  <Formula> (1,085)
C17H26O4

>  <MolWeight> (1,085)
294.38594

>  <Cat> (1,085)
S7025

>  <Name> (1,085)
Embelin

>  <Synonyms> (1,085)
Embelic Acid, NSC 91874

>  <Target> (1,085)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (1,085)
free base

>  <CAS> (1,085)
550-24-3

>  <URL> (1,085)
http://selleckchem.com/products/embelin.html

$$$$
SBC-115076.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,086)
2317

>  <Formula> (1,086)
C31H33N3O5

>  <MolWeight> (1,086)
527.61082

>  <Cat> (1,086)
S7976

>  <Name> (1,086)
SBC-115076

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
PCSK9

>  <Form> (1,086)
free base

>  <CAS> (1,086)
489415-96-5

>  <URL> (1,086)
http://selleckchem.com/products/sbc-115076.html

$$$$
untitled.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,087)
2319

>  <Formula> (1,087)
C21H16N6O2S2

>  <MolWeight> (1,087)
448.52074

>  <Cat> (1,087)
S1118

>  <Name> (1,087)
XL147 analogue

>  <Synonyms> (1,087)
SAR245408

>  <Target> (1,087)
Apoptosis related,PI3K

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
956958-53-5

>  <URL> (1,087)
http://selleckchem.com/products/XL147.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,088)
2321

>  <Formula> (1,088)
C20H19N5Na2O6

>  <MolWeight> (1,088)
471.3743

>  <Cat> (1,088)
S1135

>  <Name> (1,088)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (1,088)
LY-231514 disodium

>  <Target> (1,088)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (1,088)
Disodium salt

>  <CAS> (1,088)
150399-23-8

>  <URL> (1,088)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/04192409502D

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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
2323

>  <Formula> (1,089)
C16H15BrClN5O4S

>  <MolWeight> (1,089)
488.7434

>  <Cat> (1,089)
S1205

>  <Name> (1,089)
PIK-75 HCl

>  <Synonyms> (1,089)
N/A

>  <Target> (1,089)
DNA-PK,PI3K

>  <Form> (1,089)
Hydrochloride

>  <CAS> (1,089)
372196-77-5

>  <URL> (1,089)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
S1037.cdx
csChFnd80/04192409502D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
2327

>  <Formula> (1,090)
C25H52NO4P

>  <MolWeight> (1,090)
461.658441

>  <Cat> (1,090)
S1037

>  <Name> (1,090)
Perifosine (KRX-0401)

>  <Synonyms> (1,090)
NSC639966, D21266

>  <Target> (1,090)
Akt

>  <Form> (1,090)
free base

>  <CAS> (1,090)
157716-52-4

>  <URL> (1,090)
http://selleckchem.com/products/Perifosine.html

$$$$
D-glutamine.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,091)
2330

>  <Formula> (1,091)
C5H10N2O3

>  <MolWeight> (1,091)
146.1445

>  <Cat> (1,091)
S1893

>  <Name> (1,091)
D-glutamine

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
GluR

>  <Form> (1,091)
free base

>  <CAS> (1,091)
5959-95-5

>  <URL> (1,091)
http://selleckchem.com/products/D-glutamine.html

$$$$
Irsogladine.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
2331

>  <Formula> (1,092)
C9H7Cl2N5

>  <MolWeight> (1,092)
256.09138

>  <Cat> (1,092)
S1929

>  <Name> (1,092)
Irsogladine

>  <Synonyms> (1,092)
Dicloguamine

>  <Target> (1,092)
AChR,PDE

>  <Form> (1,092)
free base

>  <CAS> (1,092)
57381-26-7

>  <URL> (1,092)
http://selleckchem.com/products/Irsogladine-maleate.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/04192409502D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,093)
2333

>  <Formula> (1,093)
C3H9NNa2O7P2

>  <MolWeight> (1,093)
279.033122

>  <Cat> (1,093)
S1311

>  <Name> (1,093)
Pamidronate Disodium

>  <Synonyms> (1,093)
CGP 23339AE

>  <Target> (1,093)
Others

>  <Form> (1,093)
Disodium salt

>  <CAS> (1,093)
57248-88-1

>  <URL> (1,093)
http://selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/04192409502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,094)
2334

>  <Formula> (1,094)
C14H6O8

>  <MolWeight> (1,094)
302.19264

>  <Cat> (1,094)
S1327

>  <Name> (1,094)
Ellagic acid

>  <Synonyms> (1,094)
Elagostasine, Gallogen

>  <Target> (1,094)
Topoisomerase

>  <Form> (1,094)
free base

>  <CAS> (1,094)
476-66-4

>  <URL> (1,094)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,095)
2338

>  <Formula> (1,095)
C26H28Cl2N4O4

>  <MolWeight> (1,095)
531.43092

>  <Cat> (1,095)
S1353

>  <Name> (1,095)
Ketoconazole (R 41400)

>  <Synonyms> (1,095)
R 41400

>  <Target> (1,095)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (1,095)
free base

>  <CAS> (1,095)
65277-42-1

>  <URL> (1,095)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
2339

>  <Formula> (1,096)
C18H11N3O2S

>  <MolWeight> (1,096)
333.36384

>  <Cat> (1,096)
S1360

>  <Name> (1,096)
GSK1059615

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
mTOR,PI3K

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
958852-01-2

>  <URL> (1,096)
http://selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/04192409502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
2341

>  <Formula> (1,097)
C10H17ClN2O4S3

>  <MolWeight> (1,097)
360.90098

>  <Cat> (1,097)
S1375

>  <Name> (1,097)
Dorzolamide HCl

>  <Synonyms> (1,097)
MK-507 (L-671152) HCl

>  <Target> (1,097)
Carbonic Anhydrase

>  <Form> (1,097)
Hydrochloride

>  <CAS> (1,097)
130693-82-2

>  <URL> (1,097)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/04192409502D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    3.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9574    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0700    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    8.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    9.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035    8.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
2343

>  <Formula> (1,098)
C20H32O5

>  <MolWeight> (1,098)
352.46508

>  <Cat> (1,098)
S3003

>  <Name> (1,098)
Prostaglandin E2 (PGE2)

>  <Synonyms> (1,098)
Dinoprostone,Prepidil

>  <Target> (1,098)
PGES,Prostaglandin Receptor

>  <Form> (1,098)
free base

>  <CAS> (1,098)
363-24-6

>  <URL> (1,098)
http://selleckchem.com/products/prostaglandin-e2-cervidil.html

$$$$
Risedronate sodium.cdx
csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5413    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.4022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
2344

>  <Formula> (1,099)
C7H10NNaO7P2

>  <MolWeight> (1,099)
305.094092

>  <Cat> (1,099)
S1428

>  <Name> (1,099)
Risedronate Sodium

>  <Synonyms> (1,099)
NE 58095 Sodium

>  <Target> (1,099)
Others

>  <Form> (1,099)
Sodium salt

>  <CAS> (1,099)
115436-72-1

>  <URL> (1,099)
http://selleckchem.com/products/Risedronate-sodium.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/04192409502D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,100)
2348

>  <Formula> (1,100)
C23H43N3O5

>  <MolWeight> (1,100)
441.60462

>  <Cat> (1,100)
S1506

>  <Name> (1,100)
Perindopril Erbumine

>  <Synonyms> (1,100)
S9490-3

>  <Target> (1,100)
RAAS

>  <Form> (1,100)
t-Butylamine

>  <CAS> (1,100)
107133-36-8

>  <URL> (1,100)
http://selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/04192409502D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    3.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4810    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6935    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2790    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0319    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12  7  1  0  0  0  0
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 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,101)
2349

>  <Formula> (1,101)
C25H28N6O

>  <MolWeight> (1,101)
428.52942

>  <Cat> (1,101)
S1507

>  <Name> (1,101)
Irbesartan

>  <Synonyms> (1,101)
BMS-186295, SR-47436,APROVEL

>  <Target> (1,101)
Angiotensin Receptor

>  <Form> (1,101)
free base

>  <CAS> (1,101)
138402-11-6

>  <URL> (1,101)
http://selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
2350

>  <Formula> (1,102)
C16H18FN3O3

>  <MolWeight> (1,102)
319.3308232

>  <Cat> (1,102)
S1509

>  <Name> (1,102)
Norfloxacin

>  <Synonyms> (1,102)
MK-0366

>  <Target> (1,102)
Topoisomerase

>  <Form> (1,102)
free base

>  <CAS> (1,102)
70458-96-7

>  <URL> (1,102)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$

csChFnd80/04192409502D

 18 14  0  0  0  0  0  0  0  0999 V2000
    2.3279    4.0457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7367    2.8617    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9064    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6589    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.2855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  2  0  0  0  0
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  2 11  1  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
2358

>  <Formula> (1,103)
C4H18NNaO10P2

>  <MolWeight> (1,103)
325.123712

>  <Cat> (1,103)
S1624

>  <Name> (1,103)
Alendronate sodium trihydrate

>  <Synonyms> (1,103)
G-704650, MK-217

>  <Target> (1,103)
Others

>  <Form> (1,103)
Sodium Salt

>  <CAS> (1,103)
121268-17-5

>  <URL> (1,103)
http://selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,104)
2360

>  <Formula> (1,104)
C10H13NO4

>  <MolWeight> (1,104)
211.21452

>  <Cat> (1,104)
S1642

>  <Name> (1,104)
Methyldopa

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
5-HT Receptor,Adrenergic Receptor,Decarboxylase,Dopamine Receptor

>  <Form> (1,104)
free base

>  <CAS> (1,104)
555-30-6

>  <URL> (1,104)
http://selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
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 12 16  1  6  0  0  0
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M  END
>  <Mol_ID> (1,105)
2361

>  <Formula> (1,105)
C9H13N3O5

>  <MolWeight> (1,105)
243.21662

>  <Cat> (1,105)
S1648

>  <Name> (1,105)
Cytarabine (U-19920A)

>  <Synonyms> (1,105)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (1,105)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (1,105)
free base

>  <CAS> (1,105)
147-94-4

>  <URL> (1,105)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/04192409502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,106)
2362

>  <Formula> (1,106)
C16H20N4O3S

>  <MolWeight> (1,106)
348.42

>  <Cat> (1,106)
S1698

>  <Name> (1,106)
Torsemide

>  <Synonyms> (1,106)
AC-4464, JDL-464

>  <Target> (1,106)
Chloride Channel

>  <Form> (1,106)
free base

>  <CAS> (1,106)
56211-40-6

>  <URL> (1,106)
http://selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/04192409502D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,107)
2363

>  <Formula> (1,107)
C24H30O6

>  <MolWeight> (1,107)
414.4914

>  <Cat> (1,107)
S1707

>  <Name> (1,107)
Eplerenone (CGP 30083)

>  <Synonyms> (1,107)
CGP 30083, SC-66110

>  <Target> (1,107)
Mineralocorticoid Receptor

>  <Form> (1,107)
free base

>  <CAS> (1,107)
107724-20-9

>  <URL> (1,107)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Sodium butyrate.cdx
csChFnd80/04192409502D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,108)
2367

>  <Formula> (1,108)
C4H7NaO2

>  <MolWeight> (1,108)
110.08695

>  <Cat> (1,108)
S1999

>  <Name> (1,108)
Sodium butyrate

>  <Synonyms> (1,108)
NaB, Butanoic acid sodium salt

>  <Target> (1,108)
Apoptosis related,Autophagy,HDAC

>  <Form> (1,108)
Sodium Salt

>  <CAS> (1,108)
156-54-7

>  <URL> (1,108)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/04192409502D

  8  4  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    2.0951    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
2368

>  <Formula> (1,109)
Na3O4V

>  <MolWeight> (1,109)
183.90841

>  <Cat> (1,109)
S2000

>  <Name> (1,109)
Sodium orthovanadate

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
ATPase

>  <Form> (1,109)
Sodium Salt

>  <CAS> (1,109)
13721-39-6

>  <URL> (1,109)
http://selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Taurine.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,110)
2369

>  <Formula> (1,110)
C2H7NO3S

>  <MolWeight> (1,110)
125.14688

>  <Cat> (1,110)
S2008

>  <Name> (1,110)
Taurine

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Others

>  <Form> (1,110)
free base

>  <CAS> (1,110)
107-35-7

>  <URL> (1,110)
http://selleckchem.com/products/Taurine.html

$$$$
Creatinine.cdx
csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4641    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
2373

>  <Formula> (1,111)
C4H7N3O

>  <MolWeight> (1,111)
113.11788

>  <Cat> (1,111)
S3102

>  <Name> (1,111)
Creatinine

>  <Synonyms> (1,111)
NSC13123

>  <Target> (1,111)
Others

>  <Form> (1,111)
free base

>  <CAS> (1,111)
60-27-5

>  <URL> (1,111)
http://selleckchem.com/products/creatinine.html

$$$$
R 788.cdx
csChFnd80/04192409502D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    8.3879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1571    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,112)
2375

>  <Formula> (1,112)
C23H24FN6Na2O9P

>  <MolWeight> (1,112)
624.4231642

>  <Cat> (1,112)
S2206

>  <Name> (1,112)
Fostamatinib (R788) disodium

>  <Synonyms> (1,112)
Tamatinib Fosdium

>  <Target> (1,112)
Syk

>  <Form> (1,112)
Sodium Salt

>  <CAS> (1,112)
1025687-58-4

>  <URL> (1,112)
http://selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,113)
2376

>  <Formula> (1,113)
C15H18N2O

>  <MolWeight> (1,113)
242.31622

>  <Cat> (1,113)
S2251

>  <Name> (1,113)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
AChR,GluR

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
102518-79-6

>  <URL> (1,113)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/04192409502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,114)
2377

>  <Formula> (1,114)
C28H32O15

>  <MolWeight> (1,114)
608.54468

>  <Cat> (1,114)
S2292

>  <Name> (1,114)
Diosmin

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
AhR

>  <Form> (1,114)
Free Base

>  <CAS> (1,114)
520-27-4

>  <URL> (1,114)
http://selleckchem.com/products/Diosmin.html

$$$$
Itraconazole.cdx
csChFnd80/04192409502D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
2379

>  <Formula> (1,115)
C35H38Cl2N8O4

>  <MolWeight> (1,115)
705.63342

>  <Cat> (1,115)
S2476

>  <Name> (1,115)
Itraconazole?(R 51211)

>  <Synonyms> (1,115)
R 51211

>  <Target> (1,115)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (1,115)
free base

>  <CAS> (1,115)
84625-61-6

>  <URL> (1,115)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
ly404039.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124    2.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4668    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.9799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    4.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9962    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
2384

>  <Formula> (1,116)
C7H9NO6S

>  <MolWeight> (1,116)
235.21446

>  <Cat> (1,116)
S6001

>  <Name> (1,116)
pomaglumetad (LY404039)

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
GluR

>  <Form> (1,116)
Free Base

>  <CAS> (1,116)
635318-11-5

>  <URL> (1,116)
http://selleckchem.com/products/LY2140023(LY404039).html

$$$$
Nxy-059.cdx
csChFnd80/04192409502D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1435    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,117)
2385

>  <Formula> (1,117)
C11H13NNa2O7S2

>  <MolWeight> (1,117)
381.33296

>  <Cat> (1,117)
S6002

>  <Name> (1,117)
Disufenton sodium

>  <Synonyms> (1,117)
NXY-059, Cerovive

>  <Target> (1,117)
Others

>  <Form> (1,117)
Disodium salt

>  <CAS> (1,117)
168021-79-2

>  <URL> (1,117)
http://selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,118)
2387

>  <Formula> (1,118)
C19H12F4N4O2

>  <MolWeight> (1,118)
404.3177928

>  <Cat> (1,118)
S6005

>  <Name> (1,118)
VX-702

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
p38 MAPK

>  <Form> (1,118)
free base

>  <CAS> (1,118)
745833-23-2

>  <URL> (1,118)
http://selleckchem.com/products/VX-702.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,119)
2388

>  <Formula> (1,119)
C5H10N2O3

>  <MolWeight> (1,119)
146.1445

>  <Cat> (1,119)
S1749

>  <Name> (1,119)
L-Glutamine

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
Others

>  <Form> (1,119)
free base

>  <CAS> (1,119)
56-85-9

>  <URL> (1,119)
http://selleckchem.com/products/Glutamine.html

$$$$
Ketanserin.cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,120)
2389

>  <Formula> (1,120)
C22H22FN3O3

>  <MolWeight> (1,120)
395.4267832

>  <Cat> (1,120)
S2232

>  <Name> (1,120)
Ketanserin

>  <Synonyms> (1,120)
R41468, Ketanserinum

>  <Target> (1,120)
5-HT Receptor

>  <Form> (1,120)
Free Base

>  <CAS> (1,120)
74050-98-9

>  <URL> (1,120)
http://selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
2391

>  <Formula> (1,121)
C8H9ClN4

>  <MolWeight> (1,121)
196.63686

>  <Cat> (1,121)
S2562

>  <Name> (1,121)
Hydralazine HCl

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Potassium Channel

>  <Form> (1,121)
Hydrochloride

>  <CAS> (1,121)
304-20-1

>  <URL> (1,121)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
PK-1587.cdx
csChFnd80/04192409502D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 23 24  2  0  0  0  0
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 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 42 36  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,122)
2392

>  <Formula> (1,122)
C32H41N9O4

>  <MolWeight> (1,122)
615.72584

>  <Cat> (1,122)
S2628

>  <Name> (1,122)
Gedatolisib (PKI-587)

>  <Synonyms> (1,122)
PF-05212384

>  <Target> (1,122)
mTOR,PI3K

>  <Form> (1,122)
Free Base

>  <CAS> (1,122)
1197160-78-3

>  <URL> (1,122)
http://selleckchem.com/products/pki587.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/04192409502D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,123)
2395

>  <Formula> (1,123)
C6H13Cl2N7O3

>  <MolWeight> (1,123)
302.11852

>  <Cat> (1,123)
S2560

>  <Name> (1,123)
Amiloride HCl dihydrate

>  <Synonyms> (1,123)
MK-870 hydrochloride dihydrate

>  <Target> (1,123)
Sodium Channel

>  <Form> (1,123)
hydrochloride & dihydrate

>  <CAS> (1,123)
17440-83-4

>  <URL> (1,123)
http://selleckchem.com/products/amilorida.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/04192409502D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
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 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 18  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
2396

>  <Formula> (1,124)
C25H19NO3S

>  <MolWeight> (1,124)
413.48826

>  <Cat> (1,124)
S2638

>  <Name> (1,124)
NU7441 (KU-57788)

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (1,124)
free base

>  <CAS> (1,124)
503468-95-9

>  <URL> (1,124)
http://selleckchem.com/products/nu7441.html

$$$$
Adenine sulfate.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  7  1  0  0  0  0
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 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
2398

>  <Formula> (1,125)
C10H12N10O4S

>  <MolWeight> (1,125)
368.33188

>  <Cat> (1,125)
S1982

>  <Name> (1,125)
Adenine sulfate

>  <Synonyms> (1,125)
Adenine hemisulfate

>  <Target> (1,125)
DNA/RNA Synthesis

>  <Form> (1,125)
Sulfate

>  <CAS> (1,125)
321-30-2

>  <URL> (1,125)
http://selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/04192409502D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
2399

>  <Formula> (1,126)
C10H14N5Na2O13P3

>  <MolWeight> (1,126)
551.144683

>  <Cat> (1,126)
S1985

>  <Name> (1,126)
ATP disodium

>  <Synonyms> (1,126)
Adenosine-Triphosphate disodium, ATP disodium salt, Adenosine 5'-triphosphate

>  <Target> (1,126)
Others

>  <Form> (1,126)
Disodium Salt

>  <CAS> (1,126)
987-65-5

>  <URL> (1,126)
http://selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/04192409502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
2400

>  <Formula> (1,127)
C25H29Cl3N2

>  <MolWeight> (1,127)
463.87016

>  <Cat> (1,127)
S1986

>  <Name> (1,127)
Meclizine 2HCl

>  <Synonyms> (1,127)
NSC 28728,Meclozine dihydrochloride

>  <Target> (1,127)
CAR,Histamine Receptor

>  <Form> (1,127)
Dihydrochloride

>  <CAS> (1,127)
1104-22-9

>  <URL> (1,127)
http://selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/04192409502D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
2404

>  <Formula> (1,128)
C23H14Na2O11

>  <MolWeight> (1,128)
512.3302

>  <Cat> (1,128)
S1911

>  <Name> (1,128)
Disodium Cromoglycate

>  <Synonyms> (1,128)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (1,128)
Calcium Channel

>  <Form> (1,128)
Disodium Salt

>  <CAS> (1,128)
15826-37-6

>  <URL> (1,128)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Epalrestat.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5711    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    3.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,129)
2405

>  <Formula> (1,129)
C15H13NO3S2

>  <MolWeight> (1,129)
319.39862

>  <Cat> (1,129)
S2035

>  <Name> (1,129)
Epalrestat (ONO-2235)

>  <Synonyms> (1,129)
ONO-2235

>  <Target> (1,129)
Aldose Reductase,Carbohydrate Metabolism

>  <Form> (1,129)
free base

>  <CAS> (1,129)
82159-09-9

>  <URL> (1,129)
http://selleckchem.com/products/epalrestat.html

$$$$
NADIDE.cdx
csChFnd80/04192409502D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    2.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5067    1.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0084    2.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9204    3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    0.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7767    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.9849    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1932    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.1932    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8932    1.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5932    2.8357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0767    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1391    4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6180    4.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9804    2.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3785    2.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8802    4.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7922    4.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    4.4783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.6180    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1383    1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6527    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4402    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0691    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 29 24  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  6  0  0  0
 31 36  1  6  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 34  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,130)
2408

>  <Formula> (1,130)
C21H27N7O14P2

>  <MolWeight> (1,130)
663.425102

>  <Cat> (1,130)
S2518

>  <Name> (1,130)
NAD+

>  <Synonyms> (1,130)
¦Â-DPN, ¦Â-NAD, ¦Â-Nicotinamide Adenine Dinucleotide,nicotinamide adenine dinucleotide

>  <Target> (1,130)
Others

>  <Form> (1,130)
free base

>  <CAS> (1,130)
53-84-9

>  <URL> (1,130)
http://selleckchem.com/products/nad.html

$$$$
Etidronate.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
2411

>  <Formula> (1,131)
C2H8O7P2

>  <MolWeight> (1,131)
206.028242

>  <Cat> (1,131)
S1857

>  <Name> (1,131)
Etidronate

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
phosphatase

>  <Form> (1,131)
free base

>  <CAS> (1,131)
2809-21-4

>  <URL> (1,131)
http://selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282    2.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  2  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19  1  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,132)
2412

>  <Formula> (1,132)
C13H10ClN3O4S2

>  <MolWeight> (1,132)
371.8192

>  <Cat> (1,132)
S2047

>  <Name> (1,132)
Lornoxicam

>  <Synonyms> (1,132)
Chlortenoxicam

>  <Target> (1,132)
COX

>  <Form> (1,132)
free base

>  <CAS> (1,132)
70374-39-9

>  <URL> (1,132)
http://selleckchem.com/products/lornoxicam-xefo.html

$$$$
D-Phenylalanine.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,133)
2419

>  <Formula> (1,133)
C9H11NO2

>  <MolWeight> (1,133)
165.18914

>  <Cat> (1,133)
S4153

>  <Name> (1,133)
D-Phenylalanine

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
Others

>  <Form> (1,133)
Free Base

>  <CAS> (1,133)
673-06-3

>  <URL> (1,133)
http://selleckchem.com/products/d-phenylalanine.html

$$$$
NLG-919.cdx
csChFnd80/04192409502D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.3484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9341    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    2.6016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1281    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
2421

>  <Formula> (1,134)
C18H22N2O

>  <MolWeight> (1,134)
282.38008

>  <Cat> (1,134)
S7111

>  <Name> (1,134)
IDO-IN-2

>  <Synonyms> (1,134)
RG 6078, NLG-919 analogue, GDC-0919 analogue

>  <Target> (1,134)
IDO/TDO

>  <Form> (1,134)
free base

>  <CAS> (1,134)
1402836-58-1

>  <URL> (1,134)
http://selleckchem.com/products/nlg919.html

$$$$
Sodium ascorbate.cdx
csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,135)
2424

>  <Formula> (1,135)
C6H10NaO6

>  <MolWeight> (1,135)
201.12977

>  <Cat> (1,135)
S4245

>  <Name> (1,135)
Sodium ascorbate

>  <Synonyms> (1,135)
Sodium Vitamin C

>  <Target> (1,135)
Vitamin

>  <Form> (1,135)
Sodium Salt

>  <CAS> (1,135)
134-03-2

>  <URL> (1,135)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/04192409502D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,136)
2426

>  <Formula> (1,136)
CH2Cl2Na2O6P2

>  <MolWeight> (1,136)
288.856042

>  <Cat> (1,136)
S4108

>  <Name> (1,136)
Clodronate Disodium

>  <Synonyms> (1,136)
N/A

>  <Target> (1,136)
Others

>  <Form> (1,136)
Disodium salt

>  <CAS> (1,136)
22560-50-5

>  <URL> (1,136)
http://selleckchem.com/products/clodronate-disodium.html

$$$$
E-64.cdx
csChFnd80/04192409502D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8344    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    6.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1363    5.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6843    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8967    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,137)
2430

>  <Formula> (1,137)
C15H27N5O5

>  <MolWeight> (1,137)
357.40538

>  <Cat> (1,137)
S7379

>  <Name> (1,137)
E-64

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (1,137)
free base

>  <CAS> (1,137)
66701-25-5

>  <URL> (1,137)
http://selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.9430    6.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    4.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    8.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    0.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0856    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901    4.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6610    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8735    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824    4.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5152    0.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363    0.2535    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
2431

>  <Formula> (1,138)
C17H13N3O7

>  <MolWeight> (1,138)
371.30102

>  <Cat> (1,138)
S7129

>  <Name> (1,138)
PYR-41

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
Apoptosis related,E1 Activating

>  <Form> (1,138)
free base

>  <CAS> (1,138)
418805-02-4

>  <URL> (1,138)
http://selleckchem.com/products/pyr-41.html

$$$$
BI-847325.cdx
csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2436    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311    6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7958    6.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
2434

>  <Formula> (1,139)
C29H28N4O2

>  <MolWeight> (1,139)
464.55822

>  <Cat> (1,139)
S7843

>  <Name> (1,139)
BI-847325

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
Aurora Kinase,MEK

>  <Form> (1,139)
free base

>  <CAS> (1,139)
1207293-36-4

>  <URL> (1,139)
http://selleckchem.com/products/bi-847325.html

$$$$
Xanthohumol.cdx
csChFnd80/04192409502D

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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (1,140)
2436

>  <Formula> (1,140)
C21H22O5

>  <MolWeight> (1,140)
354.39638

>  <Cat> (1,140)
S7889

>  <Name> (1,140)
Xanthohumol

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (1,140)
free base

>  <CAS> (1,140)
6754-58-1

>  <URL> (1,140)
http://selleckchem.com/products/xanthohumol.html

$$$$
AZD8186.cdx
csChFnd80/04192409502D

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    6.0523    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
2451

>  <Formula> (1,141)
C24H25F2N3O4

>  <MolWeight> (1,141)
457.4698064

>  <Cat> (1,141)
S7694

>  <Name> (1,141)
AZD8186

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
PI3K

>  <Form> (1,141)
free base

>  <CAS> (1,141)
1627494-13-6

>  <URL> (1,141)
http://selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  1  0  0  0
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 30 33  2  0  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,142)
2452

>  <Formula> (1,142)
C18H23N5NaO8P

>  <MolWeight> (1,142)
491.367451

>  <Cat> (1,142)
S7858

>  <Name> (1,142)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,142)
dbcAMP

>  <Target> (1,142)
PDE,PKA

>  <Form> (1,142)
sodium salt

>  <CAS> (1,142)
16980-89-5

>  <URL> (1,142)
http://selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,143)
2456

>  <Formula> (1,143)
C11H13BrFN7O4S

>  <MolWeight> (1,143)
438.2328232

>  <Cat> (1,143)
S7910

>  <Name> (1,143)
Epacadostat (INCB024360)

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
IDO/TDO

>  <Form> (1,143)
free base

>  <CAS> (1,143)
1204669-58-8

>  <URL> (1,143)
http://selleckchem.com/products/epacadostat-incb024360.html

$$$$
TH287.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,144)
2460

>  <Formula> (1,144)
C11H10Cl2N4

>  <MolWeight> (1,144)
269.1299

>  <Cat> (1,144)
S7631

>  <Name> (1,144)
TH287

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
MTH1,NUDIX

>  <Form> (1,144)
free base

>  <CAS> (1,144)
1609960-30-6

>  <URL> (1,144)
http://selleckchem.com/products/th287.html

$$$$
BQ-123.cdx
csChFnd80/04192409502D

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BQ-123

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N/A

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Endothelin Receptor

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free base

>  <CAS> (1,145)
136553-81-6

>  <URL> (1,145)
http://selleckchem.com/products/bq-123.html

$$$$
Oltipraz.cdx
csChFnd80/04192409502D

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Oltipraz

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Nrf2

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free base

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64224-21-1

>  <URL> (1,146)
http://selleckchem.com/products/oltipraz.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/04192409502D

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C5H6Na2O5

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Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,147)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (1,147)
ROS

>  <Form> (1,147)
disodium salt

>  <CAS> (1,147)
103404-90-6

>  <URL> (1,147)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/04192409502D

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>  <Formula> (1,148)
C26H44NNaO6S

>  <MolWeight> (1,148)
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>  <Cat> (1,148)
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>  <Name> (1,148)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,148)
N/A

>  <Target> (1,148)
Anti-infection

>  <Form> (1,148)
sodium salt

>  <CAS> (1,148)
35807-85-3

>  <URL> (1,148)
http://selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/04192409502D

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  3  4  2  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,149)
2468

>  <Formula> (1,149)
C24H28N8O2

>  <MolWeight> (1,149)
460.53152

>  <Cat> (1,149)
S7103

>  <Name> (1,149)
Taselisib (GDC 0032)

>  <Synonyms> (1,149)
RG7604

>  <Target> (1,149)
PI3K

>  <Form> (1,149)
free base

>  <CAS> (1,149)
1282512-48-4

>  <URL> (1,149)
http://selleckchem.com/products/gdc-0032.html

$$$$
Oleuropein.cdx
csChFnd80/04192409502D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,150)
2472

>  <Formula> (1,150)
C25H32O13

>  <MolWeight> (1,150)
540.51378

>  <Cat> (1,150)
S7867

>  <Name> (1,150)
Oleuropein

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (1,150)
free base

>  <CAS> (1,150)
32619-42-4

>  <URL> (1,150)
http://selleckchem.com/products/oleuropein.html

$$$$
Vidofludimus .cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,151)
2475

>  <Formula> (1,151)
C20H18FNO4

>  <MolWeight> (1,151)
355.3596232

>  <Cat> (1,151)
S7262

>  <Name> (1,151)
Vidofludimus

>  <Synonyms> (1,151)
SC12267, 4SC-101

>  <Target> (1,151)
COVID-19,Dehydrogenase

>  <Form> (1,151)
free base

>  <CAS> (1,151)
717824-30-1

>  <URL> (1,151)
http://selleckchem.com/products/vidofludimus.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,152)
2478

>  <Formula> (1,152)
C24H16F3NO4

>  <MolWeight> (1,152)
439.3833496

>  <Cat> (1,152)
S7922

>  <Name> (1,152)
Tiplaxtinin (PAI-039)

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
PAI-1

>  <Form> (1,152)
free base

>  <CAS> (1,152)
393105-53-8

>  <URL> (1,152)
http://selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
SBI-0206965.cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
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N/A

>  <Target> (1,153)
Apoptosis related,Autophagy,ULK

>  <Form> (1,153)
free base

>  <CAS> (1,153)
1884220-36-3

>  <URL> (1,153)
http://selleckchem.com/products/sbi-0206965.html

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AZD6738.cdx
csChFnd80/04192409502D

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>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
ATM/ATR

>  <Form> (1,154)
free base

>  <CAS> (1,154)
1352226-88-0

>  <URL> (1,154)
http://selleckchem.com/products/azd6738.html

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2486

>  <Formula> (1,155)
C17H16N2O3

>  <MolWeight> (1,155)
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>  <Cat> (1,155)
S7667

>  <Name> (1,155)
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>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
FGFR,PDGFR,VEGFR

>  <Form> (1,155)
free base

>  <CAS> (1,155)
215543-92-3

>  <URL> (1,155)
http://selleckchem.com/products/su5402.html

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Proteasome

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free base

>  <CAS> (1,156)
1624602-30-7

>  <URL> (1,156)
http://selleckchem.com/products/vr23.html

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NAMPT

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free base

>  <CAS> (1,157)
301353-96-8

>  <URL> (1,157)
http://selleckchem.com/products/p7c3.html

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ONC201.cdx
csChFnd80/04192409502D

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C24H26N4O

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>  <Cat> (1,158)
S7963

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TIC10 (ONC201)

>  <Synonyms> (1,158)
ONC201

>  <Target> (1,158)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (1,158)
free base

>  <CAS> (1,158)
1616632-77-9

>  <URL> (1,158)
http://selleckchem.com/products/tic-10.html

$$$$
Akti-1.cdx
csChFnd80/04192409502D

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2491

>  <Formula> (1,159)
C34H29N7O

>  <MolWeight> (1,159)
551.64036

>  <Cat> (1,159)
S7776

>  <Name> (1,159)
Akti-1/2

>  <Synonyms> (1,159)
Akt Inhibitor VIII

>  <Target> (1,159)
Akt,Apoptosis related

>  <Form> (1,159)
free base

>  <CAS> (1,159)
612847-09-3

>  <URL> (1,159)
http://selleckchem.com/products/akti-1-2.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/04192409502D

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>  <Formula> (1,160)
C18H12BrN3O3

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>  <Cat> (1,160)
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>  <Name> (1,160)
BIO-acetoxime

>  <Synonyms> (1,160)
GSK-3 Inhibitor X

>  <Target> (1,160)
GSK-3

>  <Form> (1,160)
free base

>  <CAS> (1,160)
667463-85-6

>  <URL> (1,160)
http://selleckchem.com/products/bio-acetoxime.html

$$$$
SirReal2.cdx
csChFnd80/04192409502D

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709002-46-0

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http://selleckchem.com/products/sirreal2.html

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PI3K

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free base

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1608125-21-8

>  <URL> (1,162)
http://selleckchem.com/products/amg319.html

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>  <Synonyms> (1,163)
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Antioxidant

>  <CAS> (1,163)
15588-68-8

>  <URL> (1,163)
http://selleckchem.com/products/gypenoside.html

$$$$
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csChFnd80/04192409502D

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 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
2501

>  <Formula> (1,164)
C21H25ClN2O2

>  <MolWeight> (1,164)
372.8884

>  <Cat> (1,164)
S8483

>  <Name> (1,164)
CBL0137 HCl

>  <Synonyms> (1,164)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (1,164)
NF-¦ÊB,p53

>  <Form> (1,164)
HCl

>  <CAS> (1,164)
1197397-89-9

>  <URL> (1,164)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5120 Elemicin.cdx
csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,165)
2503

>  <Formula> (1,165)
C12H16O3

>  <MolWeight> (1,165)
208.25364

>  <Cat> (1,165)
S5120

>  <Name> (1,165)
Elemicin

>  <Synonyms> (1,165)
3,4,5-trimethoxyallylbenzene

>  <Target> (1,165)
SCD

>  <Form> (1,165)
free base

>  <CAS> (1,165)
487-11-6

>  <URL> (1,165)
http://selleckchem.com/products/elemicin.html

$$$$
S5121 Phytol.cdx
csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,166)
2504

>  <Formula> (1,166)
C20H40O

>  <MolWeight> (1,166)
296.531

>  <Cat> (1,166)
S5121

>  <Name> (1,166)
Phytol

>  <Synonyms> (1,166)
Trans-Phytol

>  <Target> (1,166)
PPAR

>  <Form> (1,166)
free base

>  <CAS> (1,166)
150-86-7

>  <URL> (1,166)
http://selleckchem.com/products/phytol.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,167)
2505

>  <Formula> (1,167)
C13H22O3

>  <MolWeight> (1,167)
226.31198

>  <Cat> (1,167)
S5139

>  <Name> (1,167)
Methyl Dihydrojasmonate

>  <Synonyms> (1,167)
Hedione, Kharismal

>  <Target> (1,167)
Others

>  <Form> (1,167)
free base

>  <CAS> (1,167)
24851-98-7

>  <URL> (1,167)
http://selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
2507

>  <Formula> (1,168)
C8H16O2

>  <MolWeight> (1,168)
144.21144

>  <Cat> (1,168)
S3944

>  <Name> (1,168)
Valproic acid (VPA)

>  <Synonyms> (1,168)
2-Propylvaleric Acid, Valproate

>  <Target> (1,168)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,168)
free base

>  <CAS> (1,168)
99-66-1

>  <URL> (1,168)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/04192409502D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
2509

>  <Formula> (1,169)
C6H15ClN2O2

>  <MolWeight> (1,169)
182.6485

>  <Cat> (1,169)
S3953

>  <Name> (1,169)
L-Lysine hydrochloride

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
Others

>  <Form> (1,169)
hydrochloride

>  <CAS> (1,169)
657-27-2

>  <URL> (1,169)
http://selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
2511

>  <Formula> (1,170)
C9H8O

>  <MolWeight> (1,170)
132.15922

>  <Cat> (1,170)
S3763

>  <Name> (1,170)
Cinnamaldehyde

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
TRP Channel

>  <Form> (1,170)
free base

>  <CAS> (1,170)
14371-10-9

>  <URL> (1,170)
http://selleckchem.com/products/cinnamaldehyde.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
2513

>  <Formula> (1,171)
C19H21NO2

>  <MolWeight> (1,171)
295.37554

>  <Cat> (1,171)
S3821

>  <Name> (1,171)
Nuciferine

>  <Synonyms> (1,171)
Sanjoinine E, (-)-Nuciferine, VLT 049

>  <Target> (1,171)
5-HT Receptor,5-HT Receptor,Dopamine Receptor

>  <Form> (1,171)
free base

>  <CAS> (1,171)
475-83-2

>  <URL> (1,171)
http://selleckchem.com/products/nuciferine.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,172)
2518

>  <Formula> (1,172)
C10H14O

>  <MolWeight> (1,172)
150.21756

>  <Cat> (1,172)
S3788

>  <Name> (1,172)
Carvacrol

>  <Synonyms> (1,172)
cymophenol

>  <Target> (1,172)
AChR

>  <Form> (1,172)
free base

>  <CAS> (1,172)
499-75-2

>  <URL> (1,172)
http://selleckchem.com/products/carvacrol.html

$$$$
S3752 isoleucine.cdx
csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,173)
2520

>  <Formula> (1,173)
C6H13NO2

>  <MolWeight> (1,173)
131.17292

>  <Cat> (1,173)
S3752

>  <Name> (1,173)
isoleucine

>  <Synonyms> (1,173)
Ile

>  <Target> (1,173)
Others

>  <Form> (1,173)
free base

>  <CAS> (1,173)
73-32-5

>  <URL> (1,173)
http://selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
2521

>  <Formula> (1,174)
C6H13NO2

>  <MolWeight> (1,174)
131.17292

>  <Cat> (1,174)
S3753

>  <Name> (1,174)
L-Leucine

>  <Synonyms> (1,174)
(S)-Leucine, Leu

>  <Target> (1,174)
mTOR

>  <Form> (1,174)
free base

>  <CAS> (1,174)
61-90-5

>  <URL> (1,174)
http://selleckchem.com/products/l-leucine.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
2522

>  <Formula> (1,175)
C10H16O

>  <MolWeight> (1,175)
152.23344

>  <Cat> (1,175)
S3853

>  <Name> (1,175)
Perillyl alcohol

>  <Synonyms> (1,175)
Perilla alcohol, Isocarveol

>  <Target> (1,175)
Ras

>  <Form> (1,175)
free base

>  <CAS> (1,175)
536-59-4

>  <URL> (1,175)
http://selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,176)
2523

>  <Formula> (1,176)
C6H10OS2

>  <MolWeight> (1,176)
162.273

>  <Cat> (1,176)
S3860

>  <Name> (1,176)
Allicin

>  <Synonyms> (1,176)
diallyl thiosulfinate

>  <Target> (1,176)
Fungal

>  <Form> (1,176)
free base

>  <CAS> (1,176)
539-86-6

>  <URL> (1,176)
http://selleckchem.com/products/allicin.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/04192409502D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,177)
2526

>  <Formula> (1,177)
C30H26O13

>  <MolWeight> (1,177)
594.51964

>  <Cat> (1,177)
S5105

>  <Name> (1,177)
Proanthocyanidins

>  <Synonyms> (1,177)
condensed tannins

>  <Target> (1,177)
Bacterial

>  <Form> (1,177)
free base

>  <CAS> (1,177)
20347-71-1

>  <URL> (1,177)
http://selleckchem.com/products/proanthocyanidins.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
2528

>  <Formula> (1,178)
C5H10N2O3

>  <MolWeight> (1,178)
146.1445

>  <Cat> (1,178)
S3963

>  <Name> (1,178)
DL-Glutamine

>  <Synonyms> (1,178)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (1,178)
Others

>  <Form> (1,178)
free base

>  <CAS> (1,178)
6899-04-3

>  <URL> (1,178)
http://selleckchem.com/products/dl-glutamine.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
2535

>  <Formula> (1,179)
C4H8O3

>  <MolWeight> (1,179)
104.10452

>  <Cat> (1,179)
S1031

>  <Name> (1,179)
3-Hydroxybutyric acid

>  <Synonyms> (1,179)
3-hydroxybutanoic acid, ¦Â-Hydroxybutyric acid, BHB

>  <Target> (1,179)
Others

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
300-85-6

>  <URL> (1,179)
http://www.selleck.cn/products/3-hydroxybutyric-acid.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/04192409502D

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 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,180)
2538

>  <Formula> (1,180)
C36H60O2

>  <MolWeight> (1,180)
524.8604

>  <Cat> (1,180)
S4126

>  <Name> (1,180)
Retinyl (Vitamin A) Palmitate

>  <Synonyms> (1,180)
Vitamin A palmitate

>  <Target> (1,180)
Vitamin

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
79-81-2

>  <URL> (1,180)
http://selleckchem.com/products/vitamin-a-palmitate.html

$$$$
14028-44-5.cdx
csChFnd80/04192409502D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,181)
2540

>  <Formula> (1,181)
C17H16ClN3O

>  <MolWeight> (1,181)
313.78144

>  <Cat> (1,181)
S4218

>  <Name> (1,181)
Amoxapine

>  <Synonyms> (1,181)
CL 67772,Asendin

>  <Target> (1,181)
Amino acid transporter,GlyT

>  <Form> (1,181)
free base

>  <CAS> (1,181)
14028-44-5

>  <URL> (1,181)
http://selleckchem.com/products/amoxapine.html

$$$$
NSC 405020.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,182)
2542

>  <Formula> (1,182)
C12H15Cl2NO

>  <MolWeight> (1,182)
260.1596

>  <Cat> (1,182)
S8072

>  <Name> (1,182)
NSC 405020

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
MMP

>  <Form> (1,182)
free base

>  <CAS> (1,182)
7497-07-6

>  <URL> (1,182)
http://selleckchem.com/products/nsc-405020.html

$$$$
192441-08-0.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,183)
2544

>  <Formula> (1,183)
C10H8BrN5OS

>  <MolWeight> (1,183)
326.17242

>  <Cat> (1,183)
S8056

>  <Name> (1,183)
Lomeguatrib

>  <Synonyms> (1,183)
PaTrin-2

>  <Target> (1,183)
DNA alkylator

>  <Form> (1,183)
free base

>  <CAS> (1,183)
192441-08-0

>  <URL> (1,183)
http://selleckchem.com/products/lomeguatrib.html

$$$$
NSC319726.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,184)
2545

>  <Formula> (1,184)
C11H14N4S

>  <MolWeight> (1,184)
234.32066

>  <Cat> (1,184)
S7149

>  <Name> (1,184)
NSC 319726

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
p53

>  <Form> (1,184)
free base

>  <CAS> (1,184)
71555-25-4

>  <URL> (1,184)
http://selleckchem.com/products/nsc319726.html

$$$$
PD123319.cdx
csChFnd80/04192409502D

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Angiotensin Receptor

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free base

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130663-39-7

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http://selleckchem.com/products/pd123319.html

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Apoptosis related,FXR,Liver X Receptor,ROR

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free base

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293754-55-9

>  <URL> (1,186)
http://selleckchem.com/products/t0901317.html

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free base

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    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (1,189)
2560

>  <Formula> (1,189)
C16H10BrN3O2

>  <MolWeight> (1,189)
356.1735

>  <Cat> (1,189)
S7198

>  <Name> (1,189)
BIO

>  <Synonyms> (1,189)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (1,189)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (1,189)
free base

>  <CAS> (1,189)
667463-62-9

>  <URL> (1,189)
http://selleckchem.com/products/bio.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,190)
2566

>  <Formula> (1,190)
C15H22N2O2

>  <MolWeight> (1,190)
262.34738

>  <Cat> (1,190)
S7243

>  <Name> (1,190)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Ferroptosis

>  <Form> (1,190)
free base

>  <CAS> (1,190)
347174-05-4

>  <URL> (1,190)
https://www.selleckchem.com/products/ferrostatin-1.html

$$$$
AZD2858.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,191)
2567

>  <Formula> (1,191)
C21H23N7O3S

>  <MolWeight> (1,191)
453.51742

>  <Cat> (1,191)
S7253

>  <Name> (1,191)
AZD2858

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
GSK-3

>  <Form> (1,191)
free base

>  <CAS> (1,191)
486424-20-8

>  <URL> (1,191)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,192)
2568

>  <Formula> (1,192)
C15H14O3

>  <MolWeight> (1,192)
242.26986

>  <Cat> (1,192)
S7261

>  <Name> (1,192)
Beta-Lapachone

>  <Synonyms> (1,192)
¦Â-Lapachone, ARQ-501

>  <Target> (1,192)
Topoisomerase

>  <Form> (1,192)
free base

>  <CAS> (1,192)
4707-32-8

>  <URL> (1,192)
http://selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,193)
2569

>  <Formula> (1,193)
C23H26ClNO

>  <MolWeight> (1,193)
367.91164

>  <Cat> (1,193)
S8004

>  <Name> (1,193)
ZM 39923 HCl

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
JAK

>  <Form> (1,193)
HCl

>  <CAS> (1,193)
1021868-92-7

>  <URL> (1,193)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/04192409502D

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N/A

>  <Target> (1,194)
SCD

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free base

>  <CAS> (1,194)
91396-88-2

>  <URL> (1,194)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
Erastin.cdx
csChFnd80/04192409502D

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C30H31ClN4O4

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S7242

>  <Name> (1,195)
Erastin

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
Ferroptosis,VDAC

>  <Form> (1,195)
free base

>  <CAS> (1,195)
571203-78-6

>  <URL> (1,195)
http://selleckchem.com/products/erastin.html

$$$$
CZC24832.cdx
csChFnd80/04192409502D

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2578

>  <Formula> (1,196)
C15H17FN6O2S

>  <MolWeight> (1,196)
364.3978832

>  <Cat> (1,196)
S7018

>  <Name> (1,196)
CZC24832

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
PI3K

>  <Form> (1,196)
free base

>  <CAS> (1,196)
1159824-67-5

>  <URL> (1,196)
http://selleckchem.com/products/czc24832.html

$$$$
SRPIN340.cdx
csChFnd80/04192409502D

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>  <Formula> (1,197)
C18H18F3N3O

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>  <Cat> (1,197)
S7270

>  <Name> (1,197)
SRPIN340

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Serine/threonin kinase

>  <Form> (1,197)
free base

>  <CAS> (1,197)
218156-96-8

>  <URL> (1,197)
http://selleckchem.com/products/srpin340.html

$$$$
XL388.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,198)
2583

>  <Formula> (1,198)
C23H22FN3O4S

>  <MolWeight> (1,198)
455.5018832

>  <Cat> (1,198)
S7035

>  <Name> (1,198)
XL388

>  <Synonyms> (1,198)
N/A

>  <Target> (1,198)
mTOR

>  <Form> (1,198)
free base

>  <CAS> (1,198)
1251156-08-7

>  <URL> (1,198)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/04192409502D

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   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,199)
2585

>  <Formula> (1,199)
C24H27Cl2N5O

>  <MolWeight> (1,199)
472.41008

>  <Cat> (1,199)
S7306

>  <Name> (1,199)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (1,199)
BML-275 2HCl,Compound C 2HCl

>  <Target> (1,199)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (1,199)
Dihydrochloride

>  <CAS> (1,199)
1219168-18-9

>  <URL> (1,199)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,200)
2586

>  <Formula> (1,200)
C25H30N6O

>  <MolWeight> (1,200)
430.5453

>  <Cat> (1,200)
S7319

>  <Name> (1,200)
EHop-016

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Rho

>  <Form> (1,200)
free base

>  <CAS> (1,200)
1380432-32-5

>  <URL> (1,200)
http://selleckchem.com/products/ehop-016.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,201)
2590

>  <Formula> (1,201)
C9H16ClNO2

>  <MolWeight> (1,201)
205.68184

>  <Cat> (1,201)
S4301

>  <Name> (1,201)
(R)-(+)-Atenolol HCl

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
Adrenergic Receptor

>  <Form> (1,201)
Hydrochloride

>  <CAS> (1,201)
56715-13-0

>  <URL> (1,201)
http://selleckchem.com/products/atenolol.html

$$$$
bendroflumethiazide.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,202)
2594

>  <Formula> (1,202)
C15H14F3N3O4S2

>  <MolWeight> (1,202)
421.4145696

>  <Cat> (1,202)
S4387

>  <Name> (1,202)
Bendroflumethiazide

>  <Synonyms> (1,202)
Bendrofluazide

>  <Target> (1,202)
Others

>  <CAS> (1,202)
73-48-3

>  <URL> (1,202)
http://selleckchem.com/products/bendroflumethiazide.html

$$$$
benzthiazide.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,203)
2596

>  <Formula> (1,203)
C15H14ClN3O4S3

>  <MolWeight> (1,203)
431.93736

>  <Cat> (1,203)
S4308

>  <Name> (1,203)
Benzthiazide

>  <Synonyms> (1,203)
Benzothiazide

>  <Target> (1,203)
Others

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
91-33-8

>  <URL> (1,203)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
calcium gluceptate.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,204)
2598

>  <Formula> (1,204)
C14H26CaO16

>  <MolWeight> (1,204)
490.42464

>  <Cat> (1,204)
S4311

>  <Name> (1,204)
Calcium Gluceptate

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
Others

>  <Form> (1,204)
Gluceptate

>  <CAS> (1,204)
17140-60-2

>  <URL> (1,204)
http://www.selleckchem.com/products/calcium-gluceptate.html

$$$$
carbadox.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,205)
2601

>  <Formula> (1,205)
C11H10N4O4

>  <MolWeight> (1,205)
262.2215

>  <Cat> (1,205)
S4312

>  <Name> (1,205)
Carbadox

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Others

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
6804-07-5

>  <URL> (1,205)
http://www.selleckchem.com/products/carbadox.html

$$$$
ethoxzolamide.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2039    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,206)
2609

>  <Formula> (1,206)
C9H10N2O3S2

>  <MolWeight> (1,206)
258.3173

>  <Cat> (1,206)
S4326

>  <Name> (1,206)
Ethoxzolamide

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
Carbonic Anhydrase

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
452-35-7

>  <URL> (1,206)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
mepiroxol.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    3.6692    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,207)
2616

>  <Formula> (1,207)
C6H7NO2

>  <MolWeight> (1,207)
125.12528

>  <Cat> (1,207)
S4333

>  <Name> (1,207)
Mepiroxol

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
Dehydrogenase

>  <Form> (1,207)
Free Base

>  <CAS> (1,207)
6968-72-5

>  <URL> (1,207)
http://www.selleckchem.com/products/mepiroxol.html

$$$$
nialamide.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,208)
2622

>  <Formula> (1,208)
C16H18N4O2

>  <MolWeight> (1,208)
298.33972

>  <Cat> (1,208)
S4342

>  <Name> (1,208)
Nialamide

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
MAO

>  <Form> (1,208)
Free Base

>  <CAS> (1,208)
51-12-7

>  <URL> (1,208)
http://www.selleckchem.com/products/nialamide.html

$$$$
pasiniazid.cdx
csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
2625

>  <Formula> (1,209)
C13H14N4O4

>  <MolWeight> (1,209)
290.27466

>  <Cat> (1,209)
S4404

>  <Name> (1,209)
Pasiniazid

>  <Synonyms> (1,209)
Paraniazide,Pasiniazide

>  <Target> (1,209)
Bacterial

>  <Form> (1,209)
Isonicotinic

>  <CAS> (1,209)
2066-89-9

>  <URL> (1,209)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,210)
2626

>  <Formula> (1,210)
C13H18N4O3

>  <MolWeight> (1,210)
278.30702

>  <Cat> (1,210)
S4345

>  <Name> (1,210)
Pentoxifylline

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
PDE

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
6493-05-6

>  <URL> (1,210)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/04192409502D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1871    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,211)
2629

>  <Formula> (1,211)
C23H32ClNO2

>  <MolWeight> (1,211)
389.95868

>  <Cat> (1,211)
S4381

>  <Name> (1,211)
Proadifen HCl

>  <Synonyms> (1,211)
SKF 525-A HCl

>  <Target> (1,211)
CYP450

>  <Form> (1,211)
hydrochloride

>  <CAS> (1,211)
62-68-0

>  <URL> (1,211)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 14  1  0  0  0  0
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 21 16  1  0  0  0  0
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 18 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,212)
2643

>  <Formula> (1,212)
C20H22N2O5

>  <MolWeight> (1,212)
370.39908

>  <Cat> (1,212)
S7295

>  <Name> (1,212)
Apabetalone (RVX-208)

>  <Synonyms> (1,212)
RVX-000222

>  <Target> (1,212)
Epigenetic Reader Domain

>  <Form> (1,212)
free base

>  <CAS> (1,212)
1044870-39-4

>  <URL> (1,212)
http://selleckchem.com/products/rvx-208.html

$$$$
ZCL 278.cdx
csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
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ZCL278

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N/A

>  <Target> (1,213)
Rho

>  <Form> (1,213)
free base

>  <CAS> (1,213)
587841-73-4

>  <URL> (1,213)
http://selleckchem.com/products/zcl278.html

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Sorafenib.cdx
csChFnd80/04192409502D

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>  <Formula> (1,214)
C21H16ClF3N4O3

>  <MolWeight> (1,214)
464.8249496

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S7397

>  <Name> (1,214)
Sorafenib (BAY 43-9006)

>  <Synonyms> (1,214)
NSC-724772,BAY 43-9006

>  <Target> (1,214)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (1,214)
Free Base

>  <CAS> (1,214)
284461-73-0

>  <URL> (1,214)
http://selleckchem.com/products/sorafenib.html

$$$$
STF-118804.cdx
csChFnd80/04192409502D

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2664

>  <Formula> (1,215)
C25H23N3O4S

>  <MolWeight> (1,215)
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>  <Cat> (1,215)
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>  <Name> (1,215)
STF-118804

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
NAMPT

>  <Form> (1,215)
free base

>  <CAS> (1,215)
894187-61-2

>  <URL> (1,215)
http://selleckchem.com/products/stf-118804.html

$$$$
WZ4003.cdx
csChFnd80/04192409502D

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>  <Formula> (1,216)
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>  <Cat> (1,216)
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>  <Synonyms> (1,216)
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>  <Target> (1,216)
AMPK

>  <Form> (1,216)
free base

>  <CAS> (1,216)
1214265-58-3

>  <URL> (1,216)
http://selleckchem.com/products/wz4003.html

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guanethidine sulfate.cdx
csChFnd80/04192409502D

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Guanethidine Sulfate

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
Others

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Sulfate

>  <CAS> (1,217)
60-02-6

>  <URL> (1,217)
http://selleckchem.com/products/guanethidine-sulfate.html

$$$$
AZ20.cdx
csChFnd80/04192409502D

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S7050

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AZ20

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N/A

>  <Target> (1,218)
ATM/ATR

>  <Form> (1,218)
free base

>  <CAS> (1,218)
1233339-22-4

>  <URL> (1,218)
http://selleckchem.com/products/az20.html

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VE-822.cdx
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Berzosertib (VE-822)

>  <Synonyms> (1,219)
VX970, M6620

>  <Target> (1,219)
ATM/ATR

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free base

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1232416-25-9

>  <URL> (1,219)
http://selleckchem.com/products/ve-822.html

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C12H12N4O4S

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GSK-3¦Â Inhibitor VIII

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GSK-3

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free base

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487021-52-3

>  <URL> (1,220)
http://selleckchem.com/products/A014418.html

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AdipoRon.cdx
csChFnd80/04192409502D

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AdipoR

>  <Form> (1,221)
free base

>  <CAS> (1,221)
924416-43-3

>  <URL> (1,221)
http://selleckchem.com/products/AdipoRon.html

$$$$
LM-3241 ZLN005.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,222)
2687

>  <Formula> (1,222)
C17H18N2

>  <MolWeight> (1,222)
250.33822

>  <Cat> (1,222)
S7447

>  <Name> (1,222)
ZLN005

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
PGC-1¦Á

>  <Form> (1,222)
free base

>  <CAS> (1,222)
49671-76-3

>  <URL> (1,222)
http://selleckchem.com/products/ZLN005.html

$$$$
LM-3162.cdx
csChFnd80/04192409502D

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 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,223)
2688

>  <Formula> (1,223)
C18H12Cl2N4O4S

>  <MolWeight> (1,223)
451.28328

>  <Cat> (1,223)
S7369

>  <Name> (1,223)
4EGI-1

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Apoptosis related,eIF,mTOR

>  <Form> (1,223)
free base

>  <CAS> (1,223)
315706-13-9

>  <URL> (1,223)
http://selleckchem.com/products/4egi-1.html

$$$$
Atglistatin.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,224)
2691

>  <Formula> (1,224)
C17H21N3O

>  <MolWeight> (1,224)
283.36814

>  <Cat> (1,224)
S7364

>  <Name> (1,224)
Atglistatin

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Lipase

>  <Form> (1,224)
free base

>  <CAS> (1,224)
1469924-27-3

>  <URL> (1,224)
http://selleckchem.com/products/atglistatin.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
2694

>  <Formula> (1,225)
C17H30N2O5

>  <MolWeight> (1,225)
342.4305

>  <Cat> (1,225)
S7393

>  <Name> (1,225)
Aloxistatin (E64d)

>  <Synonyms> (1,225)
E-64d

>  <Target> (1,225)
COVID-19,Cysteine Protease

>  <Form> (1,225)
free base

>  <CAS> (1,225)
88321-09-9

>  <URL> (1,225)
http://selleckchem.com/products/Aloxistatin.html

$$$$
1164470-53-4.cdx
csChFnd80/04192409502D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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  9 11  1  0  0  0  0
  8  9  1  0  0  0  0
  6  8  1  0  0  0  0
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>  <Mol_ID> (1,226)
2701

>  <Formula> (1,226)
C18H15Cl4N3OS

>  <MolWeight> (1,226)
463.2082

>  <Cat> (1,226)
S7437

>  <Name> (1,226)
Sal003

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
eIF,PERK,phosphatase

>  <Form> (1,226)
free base

>  <CAS> (1,226)
1164470-53-4

>  <URL> (1,226)
http://selleckchem.com/products/sal003.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
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3-AP

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DNA/RNA Synthesis,RNR

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free base

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200933-27-3

>  <URL> (1,227)
http://selleckchem.com/products/triapine.html

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1-Azakenpaullone.cdx
csChFnd80/04192409502D

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C15H10BrN3O

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S7193

>  <Name> (1,228)
1-Azakenpaullone

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1-Akp

>  <Target> (1,228)
GSK-3

>  <Form> (1,228)
free base

>  <CAS> (1,228)
676596-65-9

>  <URL> (1,228)
http://selleckchem.com/products/1-azakenpaullone.html

$$$$
VGX-1027.cdx
csChFnd80/04192409502D

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VGX-1027

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GIT 27

>  <Target> (1,229)
Immunology & Inflammation related

>  <Form> (1,229)
free base

>  <CAS> (1,229)
6501-72-0

>  <URL> (1,229)
http://selleckchem.com/products/vgx-1027.html

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/04192409502D

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AGI-6780

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N/A

>  <Target> (1,230)
Dehydrogenase

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free base

>  <CAS> (1,230)
1432660-47-3

>  <URL> (1,230)
http://selleckchem.com/products/agi-6780.html

$$$$
AZD7545.cdx
csChFnd80/04192409502D

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PDHK

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free base

>  <CAS> (1,231)
252017-04-2

>  <URL> (1,231)
http://selleckchem.com/products/azd7545.html

$$$$
VER-49009.cdx
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    5.1245    4.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    6.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    6.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    5.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9322    7.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2972    7.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    2.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
2719

>  <Formula> (1,232)
C19H18ClN3O4

>  <MolWeight> (1,232)
387.81692

>  <Cat> (1,232)
S7458

>  <Name> (1,232)
VER-49009

>  <Synonyms> (1,232)
CCT0129397

>  <Target> (1,232)
HSP (HSP90)

>  <Form> (1,232)
free base

>  <CAS> (1,232)
940289-57-6

>  <URL> (1,232)
http://selleckchem.com/products/ver-49009.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
2721

>  <Formula> (1,233)
C17H22Cl2N2O3S

>  <MolWeight> (1,233)
405.33918

>  <Cat> (1,233)
S7333

>  <Name> (1,233)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
Ras

>  <Form> (1,233)
free base

>  <CAS> (1,233)
2060530-16-5

>  <URL> (1,233)
http://selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
LB 42708.cdx
csChFnd80/04192409502D

 37 42  0  0  0  0  0  0  0  0999 V2000
    4.6640    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    9.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   11.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   10.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    9.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   10.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    8.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    7.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9986    6.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    6.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    8.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374    9.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2138    5.5942    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
2724

>  <Formula> (1,234)
C30H27BrN4O2

>  <MolWeight> (1,234)
555.46498

>  <Cat> (1,234)
S7467

>  <Name> (1,234)
LB42708

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
FTase,Transferase

>  <Form> (1,234)
free base

>  <CAS> (1,234)
226929-39-1

>  <URL> (1,234)
http://selleckchem.com/products/lb42708.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
2726

>  <Formula> (1,235)
C15H26N2O5

>  <MolWeight> (1,235)
314.37734

>  <Cat> (1,235)
S7392

>  <Name> (1,235)
Loxistatin Acid (E-64C)

>  <Synonyms> (1,235)
NSC 694279, EP 475

>  <Target> (1,235)
COVID-19,Cysteine Protease

>  <Form> (1,235)
free base

>  <CAS> (1,235)
76684-89-4

>  <URL> (1,235)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
2727

>  <Formula> (1,236)
C6H9NO5

>  <MolWeight> (1,236)
175.13936

>  <Cat> (1,236)
S7483

>  <Name> (1,236)
DMOG

>  <Synonyms> (1,236)
Dimethyloxalylglycine

>  <Target> (1,236)
Autophagy,HIF,Hydroxylase

>  <Form> (1,236)
free base

>  <CAS> (1,236)
89464-63-1

>  <URL> (1,236)
http://selleckchem.com/products/dmog.html

$$$$
PU-H71.cdx
csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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free base

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873436-91-0

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phosphatase

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176957-55-4

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>  <Formula> (1,246)
C24H20F3N5O4S

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Alvelestat (AZD9668)

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Avelestat

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Serine Protease

>  <Form> (1,246)
free base

>  <CAS> (1,246)
848141-11-7

>  <URL> (1,246)
http://selleckchem.com/products/avelestat-azd9668.html

$$$$
Darapladib.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,247)
2755

>  <Formula> (1,247)
C36H38F4N4O2S

>  <MolWeight> (1,247)
666.7711328

>  <Cat> (1,247)
S7520

>  <Name> (1,247)
Darapladib (SB-480848)

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
Phospholipase (e.g. PLA)

>  <Form> (1,247)
free base

>  <CAS> (1,247)
356057-34-6

>  <URL> (1,247)
http://selleckchem.com/products/darapladib-sb-480848.html

$$$$
EHT 1864.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,248)
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>  <Formula> (1,248)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,248)
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>  <Cat> (1,248)
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>  <Name> (1,248)
EHT 1864 2HCl

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
Rho

>  <Form> (1,248)
dihydrochloride

>  <CAS> (1,248)
754240-09-0

>  <URL> (1,248)
http://selleckchem.com/products/eht-1864.html

$$$$
XMD8-92.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,249)
2766

>  <Formula> (1,249)
C26H30N6O3

>  <MolWeight> (1,249)
474.5548

>  <Cat> (1,249)
S7525

>  <Name> (1,249)
XMD8-92

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
Epigenetic Reader Domain,ERK

>  <Form> (1,249)
free base

>  <CAS> (1,249)
1234480-50-2

>  <URL> (1,249)
http://selleckchem.com/products/xmd8-92.html

$$$$
PF-04620110.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,250)
2767

>  <Formula> (1,250)
C21H24N4O4

>  <MolWeight> (1,250)
396.43966

>  <Cat> (1,250)
S7192

>  <Name> (1,250)
PF-04620110

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
Acyltransferase,Transferase

>  <Form> (1,250)
free base

>  <CAS> (1,250)
1109276-89-2

>  <URL> (1,250)
http://selleckchem.com/products/pf-04620110.html

$$$$
IWP-2.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,251)
2768

>  <Formula> (1,251)
C22H18N4O2S3

>  <MolWeight> (1,251)
466.59892

>  <Cat> (1,251)
S7085

>  <Name> (1,251)
IWP-2

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
Casein Kinase,Wnt/beta-catenin

>  <Form> (1,251)
Free Base

>  <CAS> (1,251)
686770-61-6

>  <URL> (1,251)
http://selleckchem.com/products/iwp-2.html

$$$$
PI-1840.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,252)
2771

>  <Formula> (1,252)
C22H26N4O3

>  <MolWeight> (1,252)
394.46684

>  <Cat> (1,252)
S7462

>  <Name> (1,252)
PI-1840

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
Proteasome

>  <Form> (1,252)
free base

>  <CAS> (1,252)
1401223-22-0

>  <URL> (1,252)
http://selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,253)
2773

>  <Formula> (1,253)
C8H11ClFNO2S

>  <MolWeight> (1,253)
239.6948432

>  <Cat> (1,253)
S7378

>  <Name> (1,253)
AEBSF HCl

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
Serine Protease

>  <Form> (1,253)
Hydrochloride

>  <CAS> (1,253)
30827-99-7

>  <URL> (1,253)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/04192409502D

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    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   10.6731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  2  0  0  0  0
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 23 24  2  0  0  0  0
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 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,254)
2774

>  <Formula> (1,254)
C19H17Cl3N4O3

>  <MolWeight> (1,254)
455.72228

>  <Cat> (1,254)
S7429

>  <Name> (1,254)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,254)
N/A

>  <Target> (1,254)
MALT

>  <Form> (1,254)
free base

>  <CAS> (1,254)
1047953-91-2

>  <URL> (1,254)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
FH535.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.9373    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
2778

>  <Formula> (1,255)
C13H10Cl2N2O4S

>  <MolWeight> (1,255)
361.2005

>  <Cat> (1,255)
S7484

>  <Name> (1,255)
FH535

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
PPAR,Wnt/beta-catenin

>  <Form> (1,255)
free base

>  <CAS> (1,255)
108409-83-2

>  <URL> (1,255)
http://selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/04192409502D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
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 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,256)
2779

>  <Formula> (1,256)
C20H38N6O4R

>  <MolWeight> (1,256)
426.55352

>  <Cat> (1,256)
S7380

>  <Name> (1,256)
Leupeptin Hemisulfate

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (1,256)
sulfate

>  <CAS> (1,256)
103476-89-7

>  <URL> (1,256)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
FR 180204.cdx
csChFnd80/04192409502D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,257)
2784

>  <Formula> (1,257)
C18H13N7

>  <MolWeight> (1,257)
327.34272

>  <Cat> (1,257)
S7524

>  <Name> (1,257)
FR 180204

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
ERK

>  <Form> (1,257)
free base

>  <CAS> (1,257)
865362-74-9

>  <URL> (1,257)
http://selleckchem.com/products/fr180204.html

$$$$
GNE7915.cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 19 26  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
2788

>  <Formula> (1,258)
C19H21F4N5O3

>  <MolWeight> (1,258)
443.3953528

>  <Cat> (1,258)
S7528

>  <Name> (1,258)
GNE-7915

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
LRRK2

>  <Form> (1,258)
free base

>  <CAS> (1,258)
1351761-44-8

>  <URL> (1,258)
http://selleckchem.com/products/gne-7915.html

$$$$
Pepstatin A.cdx
csChFnd80/04192409502D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
2789

>  <Formula> (1,259)
C34H63N5O9

>  <MolWeight> (1,259)
685.89212

>  <Cat> (1,259)
S7381

>  <Name> (1,259)
Pepstatin A

>  <Synonyms> (1,259)
Pepstatin

>  <Target> (1,259)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (1,259)
free base

>  <CAS> (1,259)
26305-03-3

>  <URL> (1,259)
http://selleckchem.com/products/pepstatin-a.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    3.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
2791

>  <Formula> (1,260)
C10H19N2O5P

>  <MolWeight> (1,260)
278.242021

>  <Cat> (1,260)
S7548

>  <Name> (1,260)
Rilmenidine Phosphate

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
Imidazoline Receptor

>  <Form> (1,260)
Phosphate

>  <CAS> (1,260)
85409-38-7

>  <URL> (1,260)
http://selleckchem.com/products/rilmenidine-phosphate.html

$$$$
BAY 87-2243.cdx
csChFnd80/04192409502D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.2499    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    8.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    9.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    2.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3495    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823    3.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3893    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7211    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7612    4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983    5.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5100    6.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417    6.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1735    5.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099    4.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2735    7.5720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
2792

>  <Formula> (1,261)
C26H26F3N7O2

>  <MolWeight> (1,261)
525.5255496

>  <Cat> (1,261)
S7309

>  <Name> (1,261)
BAY 87-2243

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
1227158-85-1

>  <URL> (1,261)
http://selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13  8  1  0  0  0  0
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 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,262)
2793

>  <Formula> (1,262)
C15H14O3S2

>  <MolWeight> (1,262)
306.39986

>  <Cat> (1,262)
S7430

>  <Name> (1,262)
SB-3CT

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
MMP

>  <Form> (1,262)
free base

>  <CAS> (1,262)
292605-14-2

>  <URL> (1,262)
http://selleckchem.com/products/sb-3ct.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,263)
2794

>  <Formula> (1,263)
C16H21ClIN3O4S

>  <MolWeight> (1,263)
513.77811

>  <Cat> (1,263)
S7332

>  <Name> (1,263)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (1,263)
N/A

>  <Target> (1,263)
Ras

>  <Form> (1,263)
free base

>  <CAS> (1,263)
1469337-91-4

>  <URL> (1,263)
http://selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
Zotarolimus.cdx
csChFnd80/04192409502D

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    1.6539    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,264)
2797

>  <Formula> (1,264)
C52H79N5O12

>  <MolWeight> (1,264)
966.20996

>  <Cat> (1,264)
S7091

>  <Name> (1,264)
Zotarolimus (ABT-578)

>  <Synonyms> (1,264)
A 179578

>  <Target> (1,264)
FKBP,mTOR

>  <Form> (1,264)
free base

>  <CAS> (1,264)
221877-54-9

>  <URL> (1,264)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/04192409502D

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 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,265)
2798

>  <Formula> (1,265)
C11H8FNO2S

>  <MolWeight> (1,265)
237.2501232

>  <Cat> (1,265)
S7424

>  <Name> (1,265)
PD 151746

>  <Synonyms> (1,265)
N/A

>  <Target> (1,265)
Cysteine Protease

>  <Form> (1,265)
free base

>  <CAS> (1,265)
179461-52-0

>  <URL> (1,265)
http://selleckchem.com/products/pd-151746.html

$$$$
N6022.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,266)
2801

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C24H22N4O3

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>  <Name> (1,266)
N6022

>  <Synonyms> (1,266)
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>  <Target> (1,266)
Others

>  <Form> (1,266)
free base

>  <CAS> (1,266)
1208315-24-5

>  <URL> (1,266)
http://selleckchem.com/products/n6022.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,267)
2802

>  <Formula> (1,267)
C23H34N3Na2O10P

>  <MolWeight> (1,267)
589.483461

>  <Cat> (1,267)
S7382

>  <Name> (1,267)
Phosphoramidon Disodium Salt

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
RAAS

>  <Form> (1,267)
Disodium Salt

>  <CAS> (1,267)
164204-38-0

>  <URL> (1,267)
http://selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,268)
2803

>  <Formula> (1,268)
C19H17NO3

>  <MolWeight> (1,268)
307.34318

>  <Cat> (1,268)
S7310

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SF1670

>  <Synonyms> (1,268)
N/A

>  <Target> (1,268)
PTEN

>  <Form> (1,268)
free base

>  <CAS> (1,268)
345630-40-2

>  <URL> (1,268)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,269)
2804

>  <Formula> (1,269)
C22H20FN3O2

>  <MolWeight> (1,269)
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>  <Cat> (1,269)
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>  <Name> (1,269)
IM-12

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
GSK-3

>  <Form> (1,269)
free base

>  <CAS> (1,269)
1129669-05-1

>  <URL> (1,269)
http://selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/04192409502D

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   10.5989    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    6.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    6.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    5.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809    4.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9894    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925    5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    5.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0813    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825    8.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833    8.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    5.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    6.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    4.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   11.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   11.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   10.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  5  1  0  0  0  0
 20  8  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 14  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,270)
2805

>  <Formula> (1,270)
C40H37N5O

>  <MolWeight> (1,270)
603.75468

>  <Cat> (1,270)
S7224

>  <Name> (1,270)
Deltarasin

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
PDE,Ras

>  <Form> (1,270)
free base

>  <CAS> (1,270)
1440898-61-2

>  <URL> (1,270)
http://selleckchem.com/products/deltarasin.html

$$$$
Amifostine .cdx
csChFnd80/04192409502D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
2807

>  <Formula> (1,271)
C5H21N2O6PS

>  <MolWeight> (1,271)
268.268801

>  <Cat> (1,271)
S4298

>  <Name> (1,271)
Amifostine trihydrate

>  <Synonyms> (1,271)
WR2721 trihydrate

>  <Target> (1,271)
Others

>  <Form> (1,271)
trihydrate

>  <CAS> (1,271)
112901-68-5

>  <URL> (1,271)
http://selleckchem.com/products/amifostine.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
2808

>  <Formula> (1,272)
C20H18FN5O2

>  <MolWeight> (1,272)
379.3876232

>  <Cat> (1,272)
S7097

>  <Name> (1,272)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Apoptosis related,HSP (HSP90)

>  <Form> (1,272)
free base

>  <CAS> (1,272)
934343-74-5

>  <URL> (1,272)
http://selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/04192409502D

 31 35  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    7.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
2811

>  <Formula> (1,273)
C23H27FN4O3

>  <MolWeight> (1,273)
426.4838832

>  <Cat> (1,273)
S1724

>  <Name> (1,273)
Paliperidone

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
Dopamine Receptor

>  <Form> (1,273)
free base

>  <CAS> (1,273)
144598-75-4

>  <URL> (1,273)
http://selleckchem.com/products/Paliperidone(Invega).html

$$$$
6H05.cdx
csChFnd80/04192409502D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2061344-88-3

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MTP

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$$$$
INCB024360.cdx
csChFnd80/04192409502D

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free base

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914471-09-3

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http://selleckchem.com/products/incb024360.html

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csChFnd80/04192409502D

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>  <URL> (1,277)
http://selleckchem.com/products/gne-9605.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,278)
2828

>  <Formula> (1,278)
C15H17ClIN3O3

>  <MolWeight> (1,278)
449.67125

>  <Cat> (1,278)
S7331

>  <Name> (1,278)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
Ras

>  <Form> (1,278)
free base

>  <CAS> (1,278)
1469337-95-8

>  <URL> (1,278)
http://selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Anacardic Acid.cdx
csChFnd80/04192409502D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,279)
2831

>  <Formula> (1,279)
C22H36O3

>  <MolWeight> (1,279)
348.51944

>  <Cat> (1,279)
S7582

>  <Name> (1,279)
Anacardic Acid

>  <Synonyms> (1,279)
6-pentadecylsalicylic Acid

>  <Target> (1,279)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,279)
free base

>  <CAS> (1,279)
16611-84-0

>  <URL> (1,279)
http://selleckchem.com/products/anacardic-acid.html

$$$$
Abscisic acid.cdx
csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,280)
2832

>  <Formula> (1,280)
C15H20O4

>  <MolWeight> (1,280)
264.3169

>  <Cat> (1,280)
S7594

>  <Name> (1,280)
Abscisic Acid (Dormin)

>  <Synonyms> (1,280)
Abscisin II

>  <Target> (1,280)
Others

>  <Form> (1,280)
free base

>  <CAS> (1,280)
21293-29-8

>  <URL> (1,280)
http://selleckchem.com/products/abscisic-acid-dormin.html

$$$$
WS6 .cdx
csChFnd80/04192409502D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 20 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,281)
2834

>  <Formula> (1,281)
C29H31F3N6O3

>  <MolWeight> (1,281)
568.5900496

>  <Cat> (1,281)
S7442

>  <Name> (1,281)
WS6

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
I¦ÊB/IKK

>  <Form> (1,281)
free base

>  <CAS> (1,281)
1421227-53-3

>  <URL> (1,281)
http://selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/04192409502D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (1,282)
MG-101 (ALLN)

>  <Synonyms> (1,282)
Calpain inhibitor-1, Ac-LLnL-CHO

>  <Target> (1,282)
Cysteine Protease

>  <Form> (1,282)
Oxalate

>  <CAS> (1,282)
110044-82-1

>  <URL> (1,282)
http://selleckchem.com/products/mg-101-alln.html

$$$$
URMC-099.cdx
csChFnd80/04192409502D

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URMC-099

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Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

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free base

>  <CAS> (1,283)
1229582-33-5

>  <URL> (1,283)
http://selleckchem.com/products/urmc-099.html

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GSK650394.cdx
csChFnd80/04192409502D

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>  <Formula> (1,284)
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>  <MolWeight> (1,284)
382.45438

>  <Cat> (1,284)
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>  <Name> (1,284)
GSK650394

>  <Synonyms> (1,284)
N/A

>  <Target> (1,284)
SGK

>  <Form> (1,284)
free base

>  <CAS> (1,284)
890842-28-1

>  <URL> (1,284)
http://selleckchem.com/products/gsk650394.html

$$$$
Heparin sodium.cdx
csChFnd80/04192409502D

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R
A   42
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A   84
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A   85
*
M  END
>  <Mol_ID> (1,285)
2848

>  <Formula> (1,285)
C33H47N3O39R4S6-8

>  <MolWeight> (1,285)
1302.11298

>  <Cat> (1,285)
S1346

>  <Name> (1,285)
Heparin sodium

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
Autophagy,Factor Xa,Thrombin

>  <Form> (1,285)
Sodium salt

>  <CAS> (1,285)
9041-08-1

>  <URL> (1,285)
http://selleckchem.com/products/Heparin-sodium.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,286)
2850

>  <Formula> (1,286)
C17H22N8O

>  <MolWeight> (1,286)
354.40958

>  <Cat> (1,286)
S7016

>  <Name> (1,286)
VS-5584 (SB2343)

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
PI3K

>  <Form> (1,286)
free base

>  <CAS> (1,286)
1246560-33-7

>  <URL> (1,286)
http://selleckchem.com/products/vs-5584-sb2343.html

$$$$
Nutlin-3b.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,287)
2856

>  <Formula> (1,287)
C30H30Cl2N4O4

>  <MolWeight> (1,287)
581.4896

>  <Cat> (1,287)
S8065

>  <Name> (1,287)
Nutlin-3b

>  <Synonyms> (1,287)
(+)-Nutlin-3

>  <Target> (1,287)
MDM2/MDMX

>  <Form> (1,287)
free base

>  <CAS> (1,287)
675576-97-3

>  <URL> (1,287)
http://selleckchem.com/products/nutlin-3b.html

$$$$
Obeticholic acid.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,288)
2861

>  <Formula> (1,288)
C26H44O4

>  <MolWeight> (1,288)
420.62516

>  <Cat> (1,288)
S7660

>  <Name> (1,288)
Obeticholic Acid

>  <Synonyms> (1,288)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (1,288)
Autophagy,FXR

>  <Form> (1,288)
free base

>  <CAS> (1,288)
459789-99-2

>  <URL> (1,288)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/04192409502D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    5.9602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    7.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    4.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,289)
2863

>  <Formula> (1,289)
C18H28ClN3O5S

>  <MolWeight> (1,289)
433.95002

>  <Cat> (1,289)
S4430

>  <Name> (1,289)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (1,289)
HCQ

>  <Target> (1,289)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (1,289)
Sulfate

>  <CAS> (1,289)
747-36-4

>  <URL> (1,289)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
3469-LCZ696.cdx
csChFnd80/04192409502D

 66 65  0  0  0  0  0  0  0  0999 V2000
    3.6458    8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    5.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    8.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    5.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.6263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2915    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5760    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3635    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1511    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8721   10.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9354    9.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6354    8.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0048    8.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5760    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7884    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0008    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2133    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0008    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4257    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3635    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0008    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5037   21.4976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.3817   11.7415    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   26.4549    8.5707    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
  9 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  7 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30  7  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  0  0  0  0
A   66
5/2H2O
M  END
>  <Mol_ID> (1,290)
2866

>  <Formula> (1,290)
C48H58N6Na3O8R+3

>  <MolWeight> (1,290)
915.97883

>  <Cat> (1,290)
S7678

>  <Name> (1,290)
Sacubitril/valsartan (LCZ696)

>  <Synonyms> (1,290)
Sacubitril, Valsartan

>  <Target> (1,290)
Angiotensin Receptor,Apoptosis related,Neprilysin

>  <Form> (1,290)
Sodium salt hydrate

>  <CAS> (1,290)
936623-90-4

>  <URL> (1,290)
http://selleckchem.com/products/lcz696.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/04192409502D

 55 59  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,291)
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>  <Formula> (1,291)
C40H41F6N3O5S

>  <MolWeight> (1,291)
789.8260592

>  <Cat> (1,291)
S7633

>  <Name> (1,291)
Lomitapide Mesylate

>  <Synonyms> (1,291)
AEGR-733 Mesylate,BMS-2138 Mesylate

>  <Target> (1,291)
MTP

>  <Form> (1,291)
Mesylate

>  <CAS> (1,291)
202914-84-9

>  <URL> (1,291)
http://selleckchem.com/products/lomitapide-mesylate.html

$$$$
ML141.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,292)
2877

>  <Formula> (1,292)
C22H21N3O3S

>  <MolWeight> (1,292)
407.48544

>  <Cat> (1,292)
S7686

>  <Name> (1,292)
ML141

>  <Synonyms> (1,292)
CID-2950007

>  <Target> (1,292)
Apoptosis related,p38 MAPK,Rho

>  <Form> (1,292)
free base

>  <CAS> (1,292)
71203-35-5

>  <URL> (1,292)
http://selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,293)
2879

>  <Formula> (1,293)
C13H20Cl4N2O3

>  <MolWeight> (1,293)
394.1215

>  <Cat> (1,293)
S7612

>  <Name> (1,293)
PX-478 2HCl

>  <Synonyms> (1,293)
N/A

>  <Target> (1,293)
Apoptosis related,HIF

>  <Form> (1,293)
dihydrochloride

>  <CAS> (1,293)
685898-44-6

>  <URL> (1,293)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
Piperlongumine.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,294)
2885

>  <Formula> (1,294)
C17H19NO5

>  <MolWeight> (1,294)
317.33646

>  <Cat> (1,294)
S7551

>  <Name> (1,294)
Piperlongumine

>  <Synonyms> (1,294)
PPLGM, Piplartine

>  <Target> (1,294)
CRM1,ROS

>  <Form> (1,294)
free base

>  <CAS> (1,294)
20069-09-4

>  <URL> (1,294)
http://selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,295)
2886

>  <Formula> (1,295)
C17H16ClN3O

>  <MolWeight> (1,295)
313.78144

>  <Cat> (1,295)
S7563

>  <Name> (1,295)
AT13148

>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (1,295)
free base

>  <CAS> (1,295)
1056901-62-2

>  <URL> (1,295)
http://selleckchem.com/products/at13148.html

$$$$
TH588.cdx
csChFnd80/04192409502D

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1609960-31-7

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phosphatase

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free base

>  <CAS> (1,297)
1404456-53-6

>  <URL> (1,297)
http://selleckchem.com/products/gsk2830371.html

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PI3K

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free base

>  <CAS> (1,298)
955977-50-1

>  <URL> (1,298)
http://selleckchem.com/products/pi-3065.html

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FTI 277 HCl.cdx
csChFnd80/04192409502D

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FTI 277 HCl

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N/A

>  <Target> (1,299)
Anti-infection,Apoptosis related,FTase,Transferase

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hydrochloride salt

>  <CAS> (1,299)
180977-34-8

>  <URL> (1,299)
http://selleckchem.com/products/fti-277-hcl.html

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M  END
>  <Mol_ID> (1,300)
2907

>  <Formula> (1,300)
C21H19ClN4O2

>  <MolWeight> (1,300)
394.85416

>  <Cat> (1,300)
S7171

>  <Name> (1,300)
Setanaxib (GKT137831)

>  <Synonyms> (1,300)
GKT831

>  <Target> (1,300)
Ferroptosis,NADPH-oxidase,ROS

>  <Form> (1,300)
free base

>  <CAS> (1,300)
1218942-37-0

>  <URL> (1,300)
http://selleckchem.com/products/gkt137831.html

$$$$
Bikinin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,301)
2909

>  <Formula> (1,301)
C9H9BrN2O3

>  <MolWeight> (1,301)
273.08336

>  <Cat> (1,301)
S7722

>  <Name> (1,301)
Bikinin

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
GSK-3

>  <Form> (1,301)
free base

>  <CAS> (1,301)
188011-69-0

>  <URL> (1,301)
http://selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/04192409502D

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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (1,302)
2910

>  <Formula> (1,302)
C22H30O2S

>  <MolWeight> (1,302)
358.5374

>  <Cat> (1,302)
S7684

>  <Name> (1,302)
Salirasib

>  <Synonyms> (1,302)
Farnesylthiosalicylic acid, FTS

>  <Target> (1,302)
Autophagy,PPMTase,Ras

>  <Form> (1,302)
free base

>  <CAS> (1,302)
162520-00-5

>  <URL> (1,302)
http://selleckchem.com/products/salirasib.html

$$$$
XEN445.cdx
csChFnd80/04192409502D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (1,303)
2913

>  <Formula> (1,303)
C18H17F3N2O3R

>  <MolWeight> (1,303)
366.3343896

>  <Cat> (1,303)
S7457

>  <Name> (1,303)
XEN445

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
Lipase

>  <Form> (1,303)
free base

>  <CAS> (1,303)
1515856-92-4

>  <URL> (1,303)
http://selleckchem.com/products/xen445.html

$$$$
SB 334867.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,304)
2914

>  <Formula> (1,304)
C17H13N5O2

>  <MolWeight> (1,304)
319.31742

>  <Cat> (1,304)
S7585

>  <Name> (1,304)
SB-334867

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
OX Receptor

>  <Form> (1,304)
free base

>  <CAS> (1,304)
792173-99-0

>  <URL> (1,304)
http://selleckchem.com/products/sb-334867.html

$$$$
Indoximod.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,305)
2915

>  <Formula> (1,305)
C12H14N2O2

>  <MolWeight> (1,305)
218.25176

>  <Cat> (1,305)
S7756

>  <Name> (1,305)
Indoximod (NLG-8189£©

>  <Synonyms> (1,305)
1-Methyl-D-tryptophan, 1-MT

>  <Target> (1,305)
IDO/TDO

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
110117-83-4

>  <URL> (1,305)
http://selleckchem.com/products/indoximod-nlg-8189.html

$$$$
CCG-1423.cdx
csChFnd80/04192409502D

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301326-22-7

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C19H17F2N3O5

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>  <Name> (1,313)
Cabotegravir (GSK1265744)

>  <Synonyms> (1,313)
GSK744, S/GSK1265744

>  <Target> (1,313)
Integrase

>  <Form> (1,313)
free base

>  <CAS> (1,313)
1051375-10-0

>  <URL> (1,313)
http://selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,314)
2933

>  <Formula> (1,314)
C20H19N5Na2O6R

>  <MolWeight> (1,314)
471.3743

>  <Cat> (1,314)
S7785

>  <Name> (1,314)
Pemetrexed Disodium Hydrate

>  <Synonyms> (1,314)
LY-231514 Disodium Hydrate

>  <Target> (1,314)
Apoptosis related,Autophagy,DHFR

>  <Form> (1,314)
Disodium Hydrate

>  <CAS> (1,314)
357166-30-4

>  <URL> (1,314)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LB-100.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,315)
2940

>  <Formula> (1,315)
C13H20N2O4

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268.3089

>  <Cat> (1,315)
S7537

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LB-100

>  <Synonyms> (1,315)
N/A

>  <Target> (1,315)
PP2A

>  <Form> (1,315)
free base

>  <CAS> (1,315)
1026680-07-8

>  <URL> (1,315)
http://selleckchem.com/products/lb-100.html

$$$$
S-crizotinib.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,316)
2944

>  <Formula> (1,316)
C21H22Cl2FN5O

>  <MolWeight> (1,316)
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>  <Cat> (1,316)
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>  <Name> (1,316)
(S)-crizotinib

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
MTH1,NUDIX

>  <Form> (1,316)
free base

>  <CAS> (1,316)
1374356-45-2

>  <URL> (1,316)
http://selleckchem.com/products/s-crizotinib.html

$$$$
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>  <Formula> (1,317)
C29H34Cl2FN3O3

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MI-773 (SAR405838)

>  <Synonyms> (1,317)
N/A

>  <Target> (1,317)
MDM2/MDMX,p53

>  <Form> (1,317)
free base

>  <CAS> (1,317)
1303607-60-4

>  <URL> (1,317)
http://selleckchem.com/products/mi-773-sar405838.html

$$$$
SRT2104 (GSK2245840).cdx
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2949

>  <Formula> (1,318)
C26H24N6O2S2

>  <MolWeight> (1,318)
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>  <Cat> (1,318)
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>  <Name> (1,318)
SRT2104 (GSK2245840)

>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
Sirtuin

>  <Form> (1,318)
free base

>  <CAS> (1,318)
1093403-33-8

>  <URL> (1,318)
http://selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Ro-3306.cdx
csChFnd80/04192409502D

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2950

>  <Formula> (1,319)
C18H13N3OS2

>  <MolWeight> (1,319)
351.44532

>  <Cat> (1,319)
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>  <Name> (1,319)
Ro-3306

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
Apoptosis related,Bcl-2,CDK

>  <Form> (1,319)
free base

>  <CAS> (1,319)
872573-93-8

>  <URL> (1,319)
http://selleckchem.com/products/ro-3306.html

$$$$
Liproxstatin-1.cdx
csChFnd80/04192409502D

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>  <Formula> (1,320)
C19H21ClN4

>  <MolWeight> (1,320)
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>  <Cat> (1,320)
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>  <Name> (1,320)
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>  <Synonyms> (1,320)
N/A

>  <Target> (1,320)
Ferroptosis

>  <Form> (1,320)
free base

>  <CAS> (1,320)
950455-15-9

>  <URL> (1,320)
http://selleckchem.com/products/liproxstatin-1.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/04192409502D

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1047644-62-1

>  <URL> (1,321)
http://selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
GNE-317.cdx
csChFnd80/04192409502D

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CB-839.cdx
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Autophagy,Glutaminase

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free base

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1439399-58-2

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BRD7552.cdx
csChFnd80/04192409502D

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 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
2987

>  <Formula> (1,336)
C24H24N6O2S3

>  <MolWeight> (1,336)
524.68136

>  <Cat> (1,336)
S7753

>  <Name> (1,336)
BPTES

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
Glutaminase

>  <Form> (1,336)
free base

>  <CAS> (1,336)
314045-39-1

>  <URL> (1,336)
http://selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/04192409502D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,337)
2988

>  <Formula> (1,337)
C24H25N5O

>  <MolWeight> (1,337)
399.4882

>  <Cat> (1,337)
S7840

>  <Name> (1,337)
Dorsomorphin (Compound C)

>  <Synonyms> (1,337)
BML-275,Compound C

>  <Target> (1,337)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (1,337)
Free Base

>  <CAS> (1,337)
866405-64-3

>  <URL> (1,337)
http://selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 10  1  0  0  0  0
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 17 20  1  0  0  0  0
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 19 22  1  0  0  0  0
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 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,338)
2989

>  <Formula> (1,338)
C21H22O4

>  <MolWeight> (1,338)
338.39698

>  <Cat> (1,338)
S7828

>  <Name> (1,338)
Licochalcone A

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
Estrogen/progestogen Receptor

>  <Form> (1,338)
free base

>  <CAS> (1,338)
58749-22-7

>  <URL> (1,338)
http://selleckchem.com/products/licochalcone-a.html

$$$$
KC7F2.cdx
csChFnd80/04192409502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,339)
2993

>  <Formula> (1,339)
C16H16Cl4N2O4S4

>  <MolWeight> (1,339)
570.38124

>  <Cat> (1,339)
S7946

>  <Name> (1,339)
KC7F2

>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
HIF

>  <Form> (1,339)
free base

>  <CAS> (1,339)
927822-86-4

>  <URL> (1,339)
http://selleckchem.com/products/kc7f2.html

$$$$

csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,340)
2995

>  <Formula> (1,340)
C26H28N4O3

>  <MolWeight> (1,340)
444.52552

>  <Cat> (1,340)
S7921

>  <Name> (1,340)
DEL-22379

>  <Synonyms> (1,340)
N/A

>  <Target> (1,340)
ERK

>  <Form> (1,340)
free base

>  <CAS> (1,340)
181223-80-3

>  <URL> (1,340)
http://selleckchem.com/products/del-22379.html

$$$$
STF-31.cdx
csChFnd80/04192409502D

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939981-39-2

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>  <Synonyms> (1,348)
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>  <Target> (1,348)
Dehydrogenase

>  <Form> (1,348)
free base

>  <CAS> (1,348)
1802088-50-1

>  <URL> (1,348)
http://selleckchem.com/products/nct-501.html

$$$$
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>  <Synonyms> (1,349)
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>  <Target> (1,349)
Androgen Receptor,PPAR

>  <Form> (1,349)
free base

>  <CAS> (1,349)
227947-06-0

>  <URL> (1,349)
http://selleckchem.com/products/epi-001.html

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>  <Formula> (1,350)
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SW033291

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
Dehydrogenase

>  <Form> (1,350)
free base

>  <CAS> (1,350)
459147-39-8

>  <URL> (1,350)
http://selleckchem.com/products/sw033291.html

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BAY 41-2272.cdx
csChFnd80/04192409502D

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>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Guanylate Cyclase

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free base

>  <CAS> (1,351)
256376-24-6

>  <URL> (1,351)
http://selleckchem.com/products/bay-41-2272.html

$$$$
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http://selleckchem.com/products/vx-11e.html

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934493-76-2

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431898-65-6

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M  END
>  <Mol_ID> (1,357)
3035

>  <Formula> (1,357)
C21H18F2N2O2

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368.3766264

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S7871

>  <Name> (1,357)
LJI308

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
S6 Kinase

>  <Form> (1,357)
free base

>  <CAS> (1,357)
1627709-94-7

>  <URL> (1,357)
http://selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,358)
3036

>  <Formula> (1,358)
C12H9ClN2O4

>  <MolWeight> (1,358)
280.66386

>  <Cat> (1,358)
S7979

>  <Name> (1,358)
FG-2216

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
HIF

>  <Form> (1,358)
free base

>  <CAS> (1,358)
223387-75-5

>  <URL> (1,358)
http://selleckchem.com/products/fg-2216.html

$$$$
PX-12.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,359)
3039

>  <Formula> (1,359)
C7H12N2S2

>  <MolWeight> (1,359)
188.31358

>  <Cat> (1,359)
S7947

>  <Name> (1,359)
PX-12

>  <Synonyms> (1,359)
DB05448, 1-methyl propyl 2-imidazolyl disulfide

>  <Target> (1,359)
COVID-19,Thioredoxin

>  <Form> (1,359)
free base

>  <CAS> (1,359)
141400-58-0

>  <URL> (1,359)
http://selleckchem.com/products/px-12.html

$$$$
NSC59984.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,360)
3044

>  <Formula> (1,360)
C12H15N3O4

>  <MolWeight> (1,360)
265.2652

>  <Cat> (1,360)
S8106

>  <Name> (1,360)
NSC59984

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
p53

>  <Form> (1,360)
free base

>  <CAS> (1,360)
803647-40-7

>  <URL> (1,360)
http://selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,361)
3045

>  <Formula> (1,361)
C32H46O8

>  <MolWeight> (1,361)
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>  <Cat> (1,361)
S8165

>  <Name> (1,361)
Cucurbitacin B

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
Microtubule Associated

>  <Form> (1,361)
free base

>  <CAS> (1,361)
6199-67-3

>  <URL> (1,361)
http://selleckchem.com/products/cucurbitacin-b.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/04192409502D

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Molidustat (BAY 85-3934)

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N/A

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HIF

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free base

>  <CAS> (1,362)
1154028-82-6

>  <URL> (1,362)
http://selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
LM-3872.cdx
csChFnd80/04192409502D

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N/A

>  <Target> (1,363)
Hydroxylase

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free base

>  <CAS> (1,363)
199666-03-0

>  <URL> (1,363)
http://selleckchem.com/products/ro-61-8048.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/04192409502D

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C19H27N3O6

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N/A

>  <Target> (1,364)
HIF

>  <Form> (1,364)
free base

>  <CAS> (1,364)
960539-70-2

>  <URL> (1,364)
http://selleckchem.com/products/daprodustat.html

$$$$
CC-223.cdx
csChFnd80/04192409502D

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>  <Formula> (1,365)
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Onatasertib (CC 223)

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ATG-008

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mTOR

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free base

>  <CAS> (1,365)
1228013-30-6

>  <URL> (1,365)
http://selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/04192409502D

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>  <Formula> (1,366)
C30H28N6O6S4

>  <MolWeight> (1,366)
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>  <Cat> (1,366)
S8068

>  <Name> (1,366)
Chaetocin

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Anti-infection,G9a/GLP,Histone Methyltransferase,Thioredoxin Reductase

>  <Form> (1,366)
free base

>  <CAS> (1,366)
28097-03-2

>  <URL> (1,366)
http://selleckchem.com/products/chaetocin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,367)
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>  <Formula> (1,367)
C5H13BClNO4S

>  <MolWeight> (1,367)
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>  <Cat> (1,367)
S7929

>  <Name> (1,367)
BEC HCl

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
Arginase

>  <Form> (1,367)
hydrochloride salt

>  <CAS> (1,367)
222638-67-7

>  <URL> (1,367)
http://selleckchem.com/products/bec-hydrochloride.html

$$$$
AZD3965.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,368)
3063

>  <Formula> (1,368)
C21H24F3N5O5S

>  <MolWeight> (1,368)
515.5059696

>  <Cat> (1,368)
S7339

>  <Name> (1,368)
AZD3965

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
MCT

>  <Form> (1,368)
free base

>  <CAS> (1,368)
1448671-31-5

>  <URL> (1,368)
http://selleckchem.com/products/azd3965.html

$$$$
LJH685.cdx
csChFnd80/04192409502D

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>  <Name> (1,369)
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>  <Target> (1,369)
S6 Kinase

>  <Form> (1,369)
free base

>  <CAS> (1,369)
1627710-50-2

>  <URL> (1,369)
http://selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
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Akt

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1645286-75-4

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NSC348884

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
Apoptosis related,p53

>  <Form> (1,374)
free base

>  <CAS> (1,374)
81624-55-7

>  <URL> (1,374)
http://selleckchem.com/products/nsc348884.html

$$$$
WZB117.cdx
csChFnd80/04192409502D

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>  <Formula> (1,375)
C20H13FO6

>  <MolWeight> (1,375)
368.3120232

>  <Cat> (1,375)
S7927

>  <Name> (1,375)
WZB117

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
GLUT

>  <Form> (1,375)
free base

>  <CAS> (1,375)
1223397-11-2

>  <URL> (1,375)
http://selleckchem.com/products/wzb117.html

$$$$
MLN2480.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,376)
3079

>  <Formula> (1,376)
C17H12Cl2F3N7O2S

>  <MolWeight> (1,376)
506.2890896

>  <Cat> (1,376)
S7121

>  <Name> (1,376)
Tovorafenib (MLN2480)

>  <Synonyms> (1,376)
BIIB-024, TAK580, AMG-2112819, BSK1369, DAY-101

>  <Target> (1,376)
Raf

>  <Form> (1,376)
free base

>  <CAS> (1,376)
1096708-71-2

>  <URL> (1,376)
http://selleckchem.com/products/mln2480.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,377)
3085

>  <Formula> (1,377)
C21H20F7N3O4S

>  <MolWeight> (1,377)
543.4550224

>  <Cat> (1,377)
S8219

>  <Name> (1,377)
Bitopertin

>  <Synonyms> (1,377)
RG1678, RO-4917838

>  <Target> (1,377)
Amino acid transporter,GlyT

>  <Form> (1,377)
free base

>  <CAS> (1,377)
845614-11-1

>  <URL> (1,377)
http://selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
AS1842856.cdx
csChFnd80/04192409502D

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3087

>  <Formula> (1,378)
C18H22FN3O3

>  <MolWeight> (1,378)
347.3839832

>  <Cat> (1,378)
S8222

>  <Name> (1,378)
AS1842856

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
Autophagy,FOX

>  <Form> (1,378)
free base

>  <CAS> (1,378)
836620-48-5

>  <URL> (1,378)
http://selleckchem.com/products/as1842856.html

$$$$
PIK-III.cdx
csChFnd80/04192409502D

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3090

>  <Formula> (1,379)
C17H17N7

>  <MolWeight> (1,379)
319.36378

>  <Cat> (1,379)
S7683

>  <Name> (1,379)
PIK-III

>  <Synonyms> (1,379)
VPS34-IN2

>  <Target> (1,379)
Autophagy,LC3,PI3K

>  <Form> (1,379)
free base

>  <CAS> (1,379)
1383716-40-2

>  <URL> (1,379)
http://selleckchem.com/products/pik-iii.html

$$$$
RSL3.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,380)
3092

>  <Formula> (1,380)
C23H21ClN2O5

>  <MolWeight> (1,380)
440.87624

>  <Cat> (1,380)
S8155

>  <Name> (1,380)
RSL3

>  <Synonyms> (1,380)
(1S,3R)-RSL3

>  <Target> (1,380)
Ferroptosis,Peroxidases

>  <Form> (1,380)
free base

>  <CAS> (1,380)
1219810-16-8

>  <URL> (1,380)
http://selleckchem.com/products/rsl3.html

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,381)
3093

>  <Formula> (1,381)
C23H36N2O4

>  <MolWeight> (1,381)
404.54294

>  <Cat> (1,381)
S7852

>  <Name> (1,381)
Eliglustat

>  <Synonyms> (1,381)
GENZ-112638

>  <Target> (1,381)
Glucosylceramide Synthase

>  <Form> (1,381)
Tartrate

>  <CAS> (1,381)
491833-29-5

>  <URL> (1,381)
http://selleckchem.com/products/eliglustat.html

$$$$
ETC-1002.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,382)
3100

>  <Formula> (1,382)
C19H36O5

>  <MolWeight> (1,382)
344.48614

>  <Cat> (1,382)
S7953

>  <Name> (1,382)
ETC-1002

>  <Synonyms> (1,382)
Bempedoic acid, ESP-55016

>  <Target> (1,382)
AMPK,ATP-citrate lyase,LDL

>  <Form> (1,382)
free base

>  <CAS> (1,382)
738606-46-7

>  <URL> (1,382)
http://selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/04192409502D

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Pluripotin (SC1)

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ERK,S6 Kinase

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free base

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839707-37-8

>  <URL> (1,383)
http://selleckchem.com/products/pluripotin-sc1.html

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Dehydrogenase

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free base

>  <CAS> (1,384)
1446502-11-9

>  <URL> (1,384)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
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CRISPR/Cas9,Estrogen/progestogen Receptor

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free base

>  <CAS> (1,385)
68392-35-8

>  <URL> (1,385)
http://selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
PLX7904.cdx
csChFnd80/04192409502D

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Raf

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1393465-84-3

>  <URL> (1,386)
http://selleckchem.com/products/plx7904.html

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BI-78D3.cdx
csChFnd80/04192409502D

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BI-78D3

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JNK

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free base

>  <CAS> (1,387)
883065-90-5

>  <URL> (1,387)
http://selleckchem.com/products/bi-78d3.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/04192409502D

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C20H22N2O7S

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Sivelestat (ONO-5046)

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ONO5046, LY544349, EI546

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Serine Protease

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Free Base

>  <CAS> (1,388)
127373-66-4

>  <URL> (1,388)
http://selleckchem.com/products/sivelestat-ono-5046.html

$$$$
PF-8380.cdx
csChFnd80/04192409502D

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3119

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C22H21Cl2N3O5

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PF-8380

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PDE

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free base

>  <CAS> (1,389)
1144035-53-9

>  <URL> (1,389)
http://selleckchem.com/products/pf-8380.html

$$$$
Eprodisate (disodium).cdx
csChFnd80/04192409502D

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C3H6Na2O6S2

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NC-503

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sodium

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36589-58-9

>  <URL> (1,390)
http://selleckchem.com/products/eprodisate-disodium.html

$$$$
IC261.cdx
csChFnd80/04192409502D

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3121

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C18H17NO4

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IC261

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SU-5607

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Casein Kinase

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free base

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186611-52-9

>  <URL> (1,391)
http://selleckchem.com/products/ic261.html

$$$$
Tyloxapol.cdx
csChFnd80/04192409502D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (1,392)
3127

>  <Formula> (1,392)
C51H80O6R5

>  <MolWeight> (1,392)
789.1773

>  <Cat> (1,392)
S4578

>  <Name> (1,392)
Tyloxapol

>  <Synonyms> (1,392)
Triton WR1339

>  <Target> (1,392)
Others

>  <Form> (1,392)
free base

>  <CAS> (1,392)
25301-02-4

>  <URL> (1,392)
http://selleckchem.com/products/tyloxapol.html

$$$$
Triacetin.cdx
csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
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  8 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,393)
3129

>  <Formula> (1,393)
C9H14O6

>  <MolWeight> (1,393)
218.20386

>  <Cat> (1,393)
S4581

>  <Name> (1,393)
Triacetin

>  <Synonyms> (1,393)
Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,393)
Fungal

>  <Form> (1,393)
free base

>  <CAS> (1,393)
102-76-1

>  <URL> (1,393)
http://selleckchem.com/products/triacetin.html

$$$$
SKF96365.cdx
csChFnd80/04192409502D

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 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,394)
3133

>  <Formula> (1,394)
C22H27ClN2O3

>  <MolWeight> (1,394)
402.91438

>  <Cat> (1,394)
S7999

>  <Name> (1,394)
SKF96365

>  <Synonyms> (1,394)
N/A

>  <Target> (1,394)
TRP Channel

>  <Form> (1,394)
hydrochloride

>  <CAS> (1,394)
130495-35-1

>  <URL> (1,394)
http://selleckchem.com/products/skf96365.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,395)
3134

>  <Formula> (1,395)
C7H8O

>  <MolWeight> (1,395)
108.13782

>  <Cat> (1,395)
S4600

>  <Name> (1,395)
Benzyl alcohol

>  <Synonyms> (1,395)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,395)
Others

>  <Form> (1,395)
free base

>  <CAS> (1,395)
100-51-6

>  <URL> (1,395)
http://selleckchem.com/products/benzyl-alcohol.html

$$$$
L755507.cdx
csChFnd80/04192409502D

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   26.6568    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,396)
3141

>  <Formula> (1,396)
C30H40N4O6S

>  <MolWeight> (1,396)
584.7268

>  <Cat> (1,396)
S7974

>  <Name> (1,396)
L755507

>  <Synonyms> (1,396)
N/A

>  <Target> (1,396)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (1,396)
free base

>  <CAS> (1,396)
159182-43-1

>  <URL> (1,396)
http://selleckchem.com/products/l755507.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/04192409502D

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    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,397)
3142

>  <Formula> (1,397)
C6H15ClF2N2O3

>  <MolWeight> (1,397)
236.6447064

>  <Cat> (1,397)
S4582

>  <Name> (1,397)
Eflornithine (MDL-71782) hydrochloride hydrate

>  <Synonyms> (1,397)
Difluoromethylornithine hydrochloride hydrate, DFMO hydrochloride hydrate, RMI-71782 hydrochloride hydrate, ¦Á-difluoromethylornithine hydrochloride hydrate

>  <Target> (1,397)
Decarboxylase

>  <Form> (1,397)
hydrochloride hydrate

>  <CAS> (1,397)
96020-91-6

>  <URL> (1,397)
http://selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,398)
3143

>  <Formula> (1,398)
C19H19N7O6

>  <MolWeight> (1,398)
441.39746

>  <Cat> (1,398)
S4605

>  <Name> (1,398)
Folic acid

>  <Synonyms> (1,398)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,398)
Vitamin

>  <Form> (1,398)
free base

>  <CAS> (1,398)
59-30-3

>  <URL> (1,398)
http://selleckchem.com/products/folic-acid.html

$$$$
Kobe0065.cdx
csChFnd80/04192409502D

 29 30  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 24 25  2  0  0  0  0
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M  END
>  <Mol_ID> (1,399)
3144

>  <Formula> (1,399)
C15H11ClF3N5O4S

>  <MolWeight> (1,399)
449.7921496

>  <Cat> (1,399)
S8303

>  <Name> (1,399)
Kobe0065

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
Ras

>  <Form> (1,399)
free base

>  <CAS> (1,399)
436133-68-5

>  <URL> (1,399)
http://selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    4.3077    9.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 21  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,400)
3145

>  <Formula> (1,400)
C27H34ClNO2S

>  <MolWeight> (1,400)
472.08236

>  <Cat> (1,400)
S8236

>  <Name> (1,400)
MK-886

>  <Synonyms> (1,400)
L-663,536

>  <Target> (1,400)
FLAP

>  <Form> (1,400)
free base

>  <CAS> (1,400)
118414-82-7

>  <URL> (1,400)
http://selleckchem.com/products/mk-886-l-663-536.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/04192409502D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,401)
3147

>  <Formula> (1,401)
C4H6N2

>  <MolWeight> (1,401)
82.10384

>  <Cat> (1,401)
S1717

>  <Name> (1,401)
Fomepizole

>  <Synonyms> (1,401)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,401)
Dehydrogenase

>  <Form> (1,401)
free base

>  <CAS> (1,401)
7554-65-6

>  <URL> (1,401)
http://selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4606 Glutathione.cdx
csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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  5 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,402)
3148

>  <Formula> (1,402)
C10H17N3O6S

>  <MolWeight> (1,402)
307.32348

>  <Cat> (1,402)
S4606

>  <Name> (1,402)
Glutathione

>  <Synonyms> (1,402)
Isethion, Glutathion, Tathion, L-Glutathione reduced, GSH; ¦Ã-L-Glutamyl-L-cysteinyl-glycine

>  <Target> (1,402)
Glutathione

>  <Form> (1,402)
free base

>  <CAS> (1,402)
70-18-8

>  <URL> (1,402)
http://selleckchem.com/products/glutathione.html

$$$$
IQ-1.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
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 22 18  1  0  0  0  0
 15 23  1  0  0  0  0
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  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,403)
3150

>  <Formula> (1,403)
C21H22N4O2

>  <MolWeight> (1,403)
362.42498

>  <Cat> (1,403)
S8248

>  <Name> (1,403)
IQ-1

>  <Synonyms> (1,403)
N/A

>  <Target> (1,403)
PP2A,Wnt/beta-catenin

>  <Form> (1,403)
free base

>  <CAS> (1,403)
331001-62-8

>  <URL> (1,403)
http://selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,404)
3151

>  <Formula> (1,404)
C11H13IN4O4

>  <MolWeight> (1,404)
392.14979

>  <Cat> (1,404)
S8314

>  <Name> (1,404)
5-Iodotubercidin

>  <Synonyms> (1,404)
NSC 113939, 5-ITu

>  <Target> (1,404)
Adenosine Kinase

>  <Form> (1,404)
free base

>  <CAS> (1,404)
24386-93-4

>  <URL> (1,404)
http://selleckchem.com/products/5-iodotubercidin.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/04192409502D

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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,405)
3153

>  <Formula> (1,405)
C22H30N6O4S

>  <MolWeight> (1,405)
474.5764

>  <Cat> (1,405)
S4684

>  <Name> (1,405)
Sildenafil

>  <Synonyms> (1,405)
Revatio, UK-92480, Viagra

>  <Target> (1,405)
PDE

>  <Form> (1,405)
free base

>  <CAS> (1,405)
139755-83-2

>  <URL> (1,405)
http://selleckchem.com/products/sildenafil.html

$$$$
S4695 D panthenol.cdx
csChFnd80/04192409502D

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    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,406)
3156

>  <Formula> (1,406)
C9H19NO4

>  <MolWeight> (1,406)
205.25146

>  <Cat> (1,406)
S4695

>  <Name> (1,406)
D panthenol

>  <Synonyms> (1,406)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,406)
Vitamin

>  <Form> (1,406)
free base

>  <CAS> (1,406)
81-13-0

>  <URL> (1,406)
http://selleckchem.com/products/d-panthenol.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,407)
3158

>  <Formula> (1,407)
C29H50O2

>  <MolWeight> (1,407)
430.7061

>  <Cat> (1,407)
S4686

>  <Name> (1,407)
Vitamin E

>  <Synonyms> (1,407)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,407)
COX,VEGFR

>  <Form> (1,407)
free base

>  <CAS> (1,407)
59-02-9

>  <URL> (1,407)
http://selleckchem.com/products/vitamin-e.html

$$$$
CCF642.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,408)
3160

>  <Formula> (1,408)
C15H10N2O4S3

>  <MolWeight> (1,408)
378.4459

>  <Cat> (1,408)
S8281

>  <Name> (1,408)
CCF642

>  <Synonyms> (1,408)
AC1LYELL

>  <Target> (1,408)
PDI

>  <Form> (1,408)
free base

>  <CAS> (1,408)
346640-08-2

>  <URL> (1,408)
http://selleckchem.com/products/ccf642.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/04192409502D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,409)
3161

>  <Formula> (1,409)
C26H27F4N3O7

>  <MolWeight> (1,409)
569.5020928

>  <Cat> (1,409)
S7775

>  <Name> (1,409)
Emricasan (IDN-6556)

>  <Synonyms> (1,409)
PF 03491390, PF-03491390

>  <Target> (1,409)
Antiviral,Caspase

>  <Form> (1,409)
free base

>  <CAS> (1,409)
254750-02-2

>  <URL> (1,409)
http://selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MLR-1023.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,410)
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>  <Formula> (1,410)
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MLR-1023

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Tolimidone, CP-26154

>  <Target> (1,410)
Src

>  <Form> (1,410)
free base

>  <CAS> (1,410)
41964-07-2

>  <URL> (1,410)
http://selleckchem.com/products/mlr-1023.html

$$$$
LY3023414.cdx
csChFnd80/04192409502D

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>  <Formula> (1,411)
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>  <MolWeight> (1,411)
406.47754

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S8322

>  <Name> (1,411)
Samotolisib (LY3023414)

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GTPL8918

>  <Target> (1,411)
DNA-PK,mTOR,PI3K

>  <Form> (1,411)
free base

>  <CAS> (1,411)
1386874-06-1

>  <URL> (1,411)
http://selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
csChFnd80/04192409502D

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>  <Formula> (1,412)
C24H42O7P2

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S8302

>  <Name> (1,412)
SR-12813

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
HMG-CoA Reductase

>  <Form> (1,412)
free base

>  <CAS> (1,412)
126411-39-0

>  <URL> (1,412)
http://selleckchem.com/products/sr-12813.html

$$$$
Fatostatin.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,413)
3170

>  <Formula> (1,413)
C18H19BrN2S

>  <MolWeight> (1,413)
375.32586

>  <Cat> (1,413)
S8284

>  <Name> (1,413)
Fatostatin (125B11) HBr

>  <Synonyms> (1,413)
Fatostatin A

>  <Target> (1,413)
Fatty Acid Synthase,SREBP

>  <Form> (1,413)
hydrobromide

>  <CAS> (1,413)
298197-04-3

>  <URL> (1,413)
https://www.selleckchem.com/products/fatostatin-hbr.html

$$$$
Selonsertib (GS-4997).cdx
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>  <Formula> (1,414)
C24H24FN7O

>  <MolWeight> (1,414)
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>  <Cat> (1,414)
S8292

>  <Name> (1,414)
Selonsertib (GS-4997)

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
ASK

>  <Form> (1,414)
free base

>  <CAS> (1,414)
1448428-04-3

>  <URL> (1,414)
http://selleckchem.com/products/selonsertib-gs-4997.html

$$$$
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csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,415)
3172

>  <Formula> (1,415)
C10H12O2

>  <MolWeight> (1,415)
164.20108

>  <Cat> (1,415)
S4706

>  <Name> (1,415)
Eugenol

>  <Synonyms> (1,415)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,415)
Immunology & Inflammation related

>  <Form> (1,415)
Free Base

>  <CAS> (1,415)
97-53-0

>  <URL> (1,415)
http://selleckchem.com/products/eugenol.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,416)
3174

>  <Formula> (1,416)
C23H22N4O3S2

>  <MolWeight> (1,416)
466.57578

>  <Cat> (1,416)
S8299

>  <Name> (1,416)
HA15

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
HSP (HSP90)

>  <Form> (1,416)
free base

>  <CAS> (1,416)
1609402-14-3

>  <URL> (1,416)
http://selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,417)
3175

>  <Formula> (1,417)
C28H50N4O7

>  <MolWeight> (1,417)
554.7192

>  <Cat> (1,417)
S7038

>  <Name> (1,417)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,417)
Aids010837

>  <Target> (1,417)
Apoptosis related,Proteasome

>  <Form> (1,417)
free base

>  <CAS> (1,417)
134381-21-8

>  <URL> (1,417)
http://selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/04192409502D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,418)
3176

>  <Formula> (1,418)
R

>  <Cat> (1,418)
S7377

>  <Name> (1,418)
Aprotinin

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
Serine Protease

>  <CAS> (1,418)
9087-70-1

>  <URL> (1,418)
http://selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,419)
3177

>  <Formula> (1,419)
C19H18F5N5O5S

>  <MolWeight> (1,419)
523.433736

>  <Cat> (1,419)
S8173

>  <Name> (1,419)
Verubecestat (MK-8931) Trifluoroacetate

>  <Synonyms> (1,419)
MK-8931

>  <Target> (1,419)
BACE

>  <Form> (1,419)
Trifluoroacetat

>  <CAS> (1,419)
2095432-65-6

>  <URL> (1,419)
http://selleckchem.com/products/verubecestat-mk-8931.html

$$$$
PRIMA-1.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,420)
3179

>  <Formula> (1,420)
C9H15NO3

>  <MolWeight> (1,420)
185.2203

>  <Cat> (1,420)
S7723

>  <Name> (1,420)
PRIMA-1

>  <Synonyms> (1,420)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,420)
p53

>  <Form> (1,420)
free base

>  <CAS> (1,420)
5608-24-2

>  <URL> (1,420)
http://selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,421)
3181

>  <Formula> (1,421)
C28H29ClN4O3

>  <MolWeight> (1,421)
505.00786

>  <Cat> (1,421)
S7663

>  <Name> (1,421)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (1,421)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (1,421)
PKC

>  <Form> (1,421)
hydrochloride

>  <CAS> (1,421)
169939-93-9

>  <URL> (1,421)
http://selleckchem.com/products/ly333531.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,422)
3183

>  <Formula> (1,422)
C19H11N3Na2O7S2

>  <MolWeight> (1,422)
503.41608

>  <Cat> (1,422)
S8182

>  <Name> (1,422)
NSC87877

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
phosphatase

>  <Form> (1,422)
sodium salt

>  <CAS> (1,422)
56932-43-5

>  <URL> (1,422)
http://selleckchem.com/products/nsc87877.html

$$$$
VO-Ohpic.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,423)
3186

>  <Formula> (1,423)
C12H15N2O11V

>  <MolWeight> (1,423)
414.1958

>  <Cat> (1,423)
S8174

>  <Name> (1,423)
VO-Ohpic trihydrate

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
PTEN

>  <Form> (1,423)
trihydrate

>  <CAS> (1,423)
476310-60-8

>  <URL> (1,423)
http://selleckchem.com/products/vo-ohpic.html

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/04192409502D

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 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
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 12 21  1  0  0  0  0
 13  8  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,424)
3187

>  <Formula> (1,424)
C12H22O11

>  <MolWeight> (1,424)
342.29648

>  <Cat> (1,424)
S4704

>  <Name> (1,424)
D-(+)-Cellobiose

>  <Synonyms> (1,424)
Cellobiose, Cellose, Beta-Cellobiose, D-Cellobiose

>  <Target> (1,424)
Others

>  <Form> (1,424)
free base

>  <CAS> (1,424)
528-50-7

>  <URL> (1,424)
http://selleckchem.com/products/d-cellobiose.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/04192409502D

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    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,425)
3188

>  <Formula> (1,425)
C5H8NNaO4

>  <MolWeight> (1,425)
169.11109

>  <Cat> (1,425)
S4721

>  <Name> (1,425)
L-Glutamic acid monosodium salt

>  <Synonyms> (1,425)
Monosodium glutamate, MSG

>  <Target> (1,425)
GluR

>  <Form> (1,425)
sodium salt

>  <CAS> (1,425)
142-47-2

>  <URL> (1,425)
http://selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
3189

>  <Formula> (1,426)
C8H12O4

>  <MolWeight> (1,426)
172.17848

>  <Cat> (1,426)
S4712

>  <Name> (1,426)
Diethylmaleate

>  <Synonyms> (1,426)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (1,426)
NF-¦ÊB,Nrf2

>  <Form> (1,426)
Free Base

>  <CAS> (1,426)
141-05-9

>  <URL> (1,426)
http://selleckchem.com/products/diethylmaleate.html

$$$$
ATI-2341.cdx
csChFnd80/04192409502D

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    3.6351   10.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.2483   28.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8479   31.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5412   34.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4671   35.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.4126   37.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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CXCR

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free base

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1337878-62-2

>  <URL> (1,427)
http://selleckchem.com/products/ati-2341.html

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S8279

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Shikonin (C.I. 75535)

>  <Synonyms> (1,428)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (1,428)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

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free base

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54952-43-1

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PI3K

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free base

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>  <URL> (1,429)
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  8  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
3200

>  <Formula> (1,430)
C21H24F3N7O2

>  <MolWeight> (1,430)
463.4561696

>  <Cat> (1,430)
S8358

>  <Name> (1,430)
WNK463

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
Serine/threonin kinase

>  <Form> (1,430)
free base

>  <CAS> (1,430)
2012607-27-9

>  <URL> (1,430)
http://selleckchem.com/products/wnk463.html

$$$$
CeMMEC13.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,431)
3202

>  <Formula> (1,431)
C19H16N2O4

>  <MolWeight> (1,431)
336.34134

>  <Cat> (1,431)
S8329

>  <Name> (1,431)
CeMMEC13

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
DNA/RNA Synthesis

>  <Form> (1,431)
free base

>  <CAS> (1,431)
1790895-25-8

>  <URL> (1,431)
http://selleckchem.com/products/cemmec13.html

$$$$
Deguelin.cdx
csChFnd80/04192409502D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,432)
3210

>  <Formula> (1,432)
C23H22O6

>  <MolWeight> (1,432)
394.41718

>  <Cat> (1,432)
S8132

>  <Name> (1,432)
Deguelin

>  <Synonyms> (1,432)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,432)
Akt,PI3K

>  <Form> (1,432)
free base

>  <CAS> (1,432)
522-17-8

>  <URL> (1,432)
http://selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
3211

>  <Formula> (1,433)
C4H9NO2

>  <MolWeight> (1,433)
103.11976

>  <Cat> (1,433)
S4700

>  <Name> (1,433)
4-Aminobutyric acid (GABA)

>  <Synonyms> (1,433)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (1,433)
GABA Receptor

>  <Form> (1,433)
free base

>  <CAS> (1,433)
56-12-2

>  <URL> (1,433)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
3212

>  <Formula> (1,434)
C3H7NO2

>  <MolWeight> (1,434)
89.09318

>  <Cat> (1,434)
S4702

>  <Name> (1,434)
Sarcosine

>  <Synonyms> (1,434)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (1,434)
Amino acid transporter,GlyT,NMDAR

>  <Form> (1,434)
free base

>  <CAS> (1,434)
107-97-1

>  <URL> (1,434)
http://selleckchem.com/products/sarcosine.html

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/04192409502D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,435)
3213

>  <Formula> (1,435)
C9H19NO7

>  <MolWeight> (1,435)
253.24966

>  <Cat> (1,435)
S4703

>  <Name> (1,435)
Choline bitartrate

>  <Synonyms> (1,435)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (1,435)
AChR

>  <Form> (1,435)
tartrate

>  <CAS> (1,435)
87-67-2

>  <URL> (1,435)
http://selleckchem.com/products/choline-bitartrate.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,436)
3214

>  <Formula> (1,436)
C18H34O2

>  <MolWeight> (1,436)
282.46136

>  <Cat> (1,436)
S4707

>  <Name> (1,436)
Oleic Acid

>  <Synonyms> (1,436)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (1,436)
ATPase

>  <Form> (1,436)
Free Base

>  <CAS> (1,436)
112-80-1

>  <URL> (1,436)
http://selleckchem.com/products/oleic-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/04192409502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,437)
3215

>  <Formula> (1,437)
C26H40O5

>  <MolWeight> (1,437)
432.5928

>  <Cat> (1,437)
S4709

>  <Name> (1,437)
Latanoprost

>  <Synonyms> (1,437)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,437)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (1,437)
Free Base

>  <CAS> (1,437)
130209-82-4

>  <URL> (1,437)
http://selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,438)
3216

>  <Formula> (1,438)
C15H14O6

>  <MolWeight> (1,438)
290.26806

>  <Cat> (1,438)
S3974

>  <Name> (1,438)
(+)-Catechin hydrate

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
COX

>  <Form> (1,438)
hydrate

>  <CAS> (1,438)
225937-10-0

>  <URL> (1,438)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
GGTI 298.cdx
csChFnd80/04192409502D

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    3.6694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    2.9719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3857    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 20 13  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  1  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
  9 15  2  0  0  0  0
 12 17  1  0  0  0  0
 19 22  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,439)
3221

>  <Formula> (1,439)
C29H34F3N3O5S

>  <MolWeight> (1,439)
593.6575696

>  <Cat> (1,439)
S7466

>  <Name> (1,439)
GGTI 298 TFA salt

>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
Transferase

>  <Form> (1,439)
trifluoroacetat

>  <CAS> (1,439)
1217457-86-7

>  <URL> (1,439)
http://selleckchem.com/products/ggti-298.html

$$$$
Alantolactone.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,440)
3223

>  <Formula> (1,440)
C15H20O2

>  <MolWeight> (1,440)
232.3181

>  <Cat> (1,440)
S8318

>  <Name> (1,440)
Alantolactone

>  <Synonyms> (1,440)
helenin, helenine, Eupatal

>  <Target> (1,440)
TGF-beta/Smad

>  <Form> (1,440)
free base

>  <CAS> (1,440)
546-43-0

>  <URL> (1,440)
http://selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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406.3982496

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S8382

>  <Name> (1,441)
ML390

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
Dehydrogenase

>  <Form> (1,441)
free base

>  <CAS> (1,441)
2029049-79-2

>  <URL> (1,441)
http://selleckchem.com/products/ml390.html

$$$$
AS101.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,442)
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C2H8Cl3NO2Te

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>  <Name> (1,442)
Ossirene

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AS101

>  <Target> (1,442)
Immunology & Inflammation related,Interleukins

>  <Form> (1,442)
Coordination Co

>  <CAS> (1,442)
106566-58-9

>  <URL> (1,442)
http://selleckchem.com/products/as101.html

$$$$
untitled.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,443)
3229

>  <Formula> (1,443)
C38H47ClN4O4

>  <MolWeight> (1,443)
659.25718

>  <Cat> (1,443)
S7875

>  <Name> (1,443)
NVP-CGM097

>  <Synonyms> (1,443)
CGM-097

>  <Target> (1,443)
MDM2/MDMX

>  <Form> (1,443)
free base

>  <CAS> (1,443)
1313363-54-0

>  <URL> (1,443)
http://selleckchem.com/products/nvp-cgm097.html

$$$$
GSK269962.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,444)
3235

>  <Formula> (1,444)
C29H31ClN8O5

>  <MolWeight> (1,444)
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>  <Cat> (1,444)
S7687

>  <Name> (1,444)
GSK269962A HCl

>  <Synonyms> (1,444)
GSK269962B, GSK269962, GSK 269962

>  <Target> (1,444)
ROCK

>  <Form> (1,444)
hydrochloride

>  <CAS> (1,444)
2095432-71-4

>  <URL> (1,444)
http://selleckchem.com/products/gsk269962.html

$$$$
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M  END
>  <Mol_ID> (1,445)
3239

>  <Formula> (1,445)
C13H12N4S

>  <MolWeight> (1,445)
256.32618

>  <Cat> (1,445)
S8376

>  <Name> (1,445)
Rbin-1

>  <Synonyms> (1,445)
Ribozinoindole-1

>  <Target> (1,445)
DNA/RNA Synthesis

>  <Form> (1,445)
free base

>  <CAS> (1,445)
328023-11-6

>  <URL> (1,445)
http://selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,446)
3242

>  <Formula> (1,446)
C14H24Cl2N4O2

>  <MolWeight> (1,446)
351.27196

>  <Cat> (1,446)
S8370

>  <Name> (1,446)
BGP-15 2HCl

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
PARP

>  <Form> (1,446)
dihydrochloride

>  <CAS> (1,446)
66611-37-8

>  <URL> (1,446)
http://selleckchem.com/products/bgp-15.html

$$$$
GDC-0084.cdx
csChFnd80/04192409502D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,447)
3247

>  <Formula> (1,447)
C18H22N8O2

>  <MolWeight> (1,447)
382.41968

>  <Cat> (1,447)
S8163

>  <Name> (1,447)
Paxalisib (GDC-0084)

>  <Synonyms> (1,447)
RG7666

>  <Target> (1,447)
mTOR,PI3K

>  <Form> (1,447)
free base

>  <CAS> (1,447)
1382979-44-3

>  <URL> (1,447)
http://selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,448)
3248

>  <Formula> (1,448)
C27H26N2O4S

>  <MolWeight> (1,448)
474.57134

>  <Cat> (1,448)
S8403

>  <Name> (1,448)
MX69

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
MDM2/MDMX

>  <Form> (1,448)
free base

>  <CAS> (1,448)
1005264-47-0

>  <URL> (1,448)
http://selleckchem.com/products/mx69.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,449)
3249

>  <Formula> (1,449)
C19H31N3O6

>  <MolWeight> (1,449)
397.46594

>  <Cat> (1,449)
S7420

>  <Name> (1,449)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (1,449)
Cathepsin B Inhibitor IV

>  <Target> (1,449)
Cathepsin B,Cysteine Protease

>  <Form> (1,449)
free base

>  <CAS> (1,449)
147859-80-1

>  <URL> (1,449)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,450)
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>  <Formula> (1,450)
C15H18ClNaO4

>  <MolWeight> (1,450)
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>  <Cat> (1,450)
S8244

>  <Name> (1,450)
Etomoxir sodium salt

>  <Synonyms> (1,450)
(R)-(+)-Etomoxir sodium salt

>  <Target> (1,450)
Apoptosis related,CPT,Transferase

>  <Form> (1,450)
sodium salt

>  <CAS> (1,450)
828934-41-4

>  <URL> (1,450)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/04192409502D

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>  <Formula> (1,451)
C16H16N8O

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>  <Cat> (1,451)
S7891

>  <Name> (1,451)
CC-115

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
DNA-PK,mTOR

>  <Form> (1,451)
free base

>  <CAS> (1,451)
1228013-15-7

>  <URL> (1,451)
http://selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/04192409502D

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>  <Target> (1,452)
mTOR

>  <Form> (1,452)
free base

>  <CAS> (1,452)
1429639-50-8

>  <URL> (1,452)
http://selleckchem.com/products/cz415.html

$$$$
XMD16-5.cdx
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ACK

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free base

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1345098-78-3

>  <URL> (1,453)
http://selleckchem.com/products/xmd16-5.html

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>  <Target> (1,454)
ACK

>  <Form> (1,454)
free base

>  <CAS> (1,454)
1234480-46-6

>  <URL> (1,454)
http://selleckchem.com/products/xmd8-87.html

$$$$
LM10.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,455)
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>  <Formula> (1,455)
C11H8FN5

>  <MolWeight> (1,455)
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>  <Cat> (1,455)
S8368

>  <Name> (1,455)
LM10

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
IDO/TDO

>  <Form> (1,455)
free base

>  <CAS> (1,455)
1316695-35-8

>  <URL> (1,455)
http://selleckchem.com/products/lm10.html

$$$$
Apoptozole.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,456)
3260

>  <Formula> (1,456)
C33H25F6N3O3

>  <MolWeight> (1,456)
625.5603192

>  <Cat> (1,456)
S8365

>  <Name> (1,456)
Apoptozole

>  <Synonyms> (1,456)
Apoptosis Activator VII

>  <Target> (1,456)
Apoptosis related,HSP (HSP90)

>  <Form> (1,456)
free base

>  <CAS> (1,456)
1054543-47-3

>  <URL> (1,456)
http://selleckchem.com/products/apoptozole.html

$$$$
Y-39983 HCl.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,457)
3262

>  <Formula> (1,457)
C16H18Cl2N4O

>  <MolWeight> (1,457)
353.24632

>  <Cat> (1,457)
S7935

>  <Name> (1,457)
Y-39983 HCl

>  <Synonyms> (1,457)
Y-33075 HCl

>  <Target> (1,457)
ROCK

>  <Form> (1,457)
dihydrochloride

>  <CAS> (1,457)
173897-44-4

>  <URL> (1,457)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,458)
3263

>  <Formula> (1,458)
C10H17NO3

>  <MolWeight> (1,458)
199.24688

>  <Cat> (1,458)
S7724

>  <Name> (1,458)
Eprenetapopt (APR-246)

>  <Synonyms> (1,458)
PRIMA-1MET

>  <Target> (1,458)
Apoptosis related,Autophagy,p53

>  <Form> (1,458)
free base

>  <CAS> (1,458)
5291-32-7

>  <URL> (1,458)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
STO-609.cdx
csChFnd80/04192409502D

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AMPK,Autophagy,CaMK

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free base

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52029-86-4

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http://selleckchem.com/products/sto-609.html

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SRT2183

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Sirtuin

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free base

>  <CAS> (1,460)
1001908-89-9

>  <URL> (1,460)
http://selleckchem.com/products/srt2183.html

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GSK2269557.cdx
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Nemiralisib

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GSK2269557

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PI3K

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free base

>  <CAS> (1,461)
1254036-71-9

>  <URL> (1,461)
http://selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/04192409502D

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S4740

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Sodium ferulate

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Ferulic acid sodium salt

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5-HT Receptor

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Sodium salt

>  <CAS> (1,462)
24276-84-4

>  <URL> (1,462)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
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Danshensu

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Salvianic acid A

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P450 (e.g. CYP17)

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free base

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76822-21-4

>  <URL> (1,463)
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TAK-063.cdx
csChFnd80/04192409502D

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    2.4249    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3411    9.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   11.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   12.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   11.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    8.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    7.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829    6.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2144    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2548    6.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    8.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 16  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,464)
3283

>  <Formula> (1,464)
C23H17FN6O2

>  <MolWeight> (1,464)
428.4184832

>  <Cat> (1,464)
S8459

>  <Name> (1,464)
TAK-063

>  <Synonyms> (1,464)
Balipodect

>  <Target> (1,464)
PDE

>  <Form> (1,464)
free base

>  <CAS> (1,464)
1238697-26-1

>  <URL> (1,464)
http://selleckchem.com/products/tak-063.html

$$$$
1400W.cdx
csChFnd80/04192409502D

 15 13  0  0  0  0  0  0  0  0999 V2000
   16.2505    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2505    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1002    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0380    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,465)
3284

>  <Formula> (1,465)
C10H17Cl2N3

>  <MolWeight> (1,465)
250.16808

>  <Cat> (1,465)
S8337

>  <Name> (1,465)
1400W 2HCl

>  <Synonyms> (1,465)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,465)
NOS

>  <Form> (1,465)
dihydrochloride

>  <CAS> (1,465)
214358-33-5

>  <URL> (1,465)
http://selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438    2.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.8139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,466)
3285

>  <Formula> (1,466)
C27H25ClN6

>  <MolWeight> (1,466)
468.9806

>  <Cat> (1,466)
S8339

>  <Name> (1,466)
Miransertib (ARQ 092) HCl

>  <Synonyms> (1,466)
Miransertib

>  <Target> (1,466)
Akt

>  <Form> (1,466)
hydrochloride

>  <CAS> (1,466)
1313883-00-9

>  <URL> (1,466)
http://selleckchem.com/products/arq-092.html

$$$$

csChFnd80/04192409502D

  1  0  0  0  0  0  0  0  0  0999 V2000
   30.0250  -27.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,467)
3286

>  <Formula> (1,467)
R

>  <Cat> (1,467)
S2305

>  <Name> (1,467)
Grape Seed Extract

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Others

>  <CAS> (1,467)
84929-27-1

>  <URL> (1,467)
http://selleckchem.com/products/Grape-Seed-Extract.html

$$$$
KRIBB11.cdx
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5157    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,468)
3288

>  <Formula> (1,468)
C13H12N6O2

>  <MolWeight> (1,468)
284.27338

>  <Cat> (1,468)
S8402

>  <Name> (1,468)
KRIBB11

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Apoptosis related,HSP (HSP90)

>  <Form> (1,468)
free base

>  <CAS> (1,468)
342639-96-7

>  <URL> (1,468)
http://selleckchem.com/products/kribb11.html

$$$$
RRx-001.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7290    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    1.1298    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
3294

>  <Formula> (1,469)
C5H6BrN3O5

>  <MolWeight> (1,469)
268.02224

>  <Cat> (1,469)
S8405

>  <Name> (1,469)
RRx-001

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Apoptosis related,Dehydrogenase

>  <Form> (1,469)
free base

>  <CAS> (1,469)
925206-65-1

>  <URL> (1,469)
http://selleckchem.com/products/rrx-001.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/04192409502D

 26 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,470)
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>  <Formula> (1,470)
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>  <Name> (1,470)
UK-371804 HCl

>  <Synonyms> (1,470)
UK-371804 HCl

>  <Target> (1,470)
Serine Protease

>  <Form> (1,470)
hydrochloride

>  <CAS> (1,470)
256476-36-5

>  <URL> (1,470)
http://selleckchem.com/products/uk-371804-hcl.html

$$$$
S7743-CCT196969.cdx
csChFnd80/04192409502D

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CCT196969

>  <Synonyms> (1,471)
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>  <Target> (1,471)
Raf,Src

>  <Form> (1,471)
free base

>  <CAS> (1,471)
1163719-56-9

>  <URL> (1,471)
http://selleckchem.com/products/cct196969.html

$$$$
BH3I-1.cdx
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>  <Mol_ID> (1,472)
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>  <Synonyms> (1,472)
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Bcl-2

>  <Form> (1,472)
free base

>  <CAS> (1,472)
300817-68-9

>  <URL> (1,472)
http://selleckchem.com/products/bh3i-1.html

$$$$
JTE-013.cdx
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>  <Synonyms> (1,473)
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S1P Receptor

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383150-41-2

>  <URL> (1,473)
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M  END
>  <Mol_ID> (1,474)
3305

>  <Formula> (1,474)
C14H14N4O3

>  <MolWeight> (1,474)
286.28596

>  <Cat> (1,474)
S7892

>  <Name> (1,474)
Avadomide (CC-122)

>  <Synonyms> (1,474)
N/A

>  <Target> (1,474)
E3 Ligase ,Immunology & Inflammation related

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
1015474-32-4

>  <URL> (1,474)
http://selleckchem.com/products/cc-122.html

$$$$
Thiomyristoyl.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,475)
3307

>  <Formula> (1,475)
C34H51N3O3S

>  <MolWeight> (1,475)
581.85204

>  <Cat> (1,475)
S8245

>  <Name> (1,475)
Thiomyristoyl

>  <Synonyms> (1,475)
TM

>  <Target> (1,475)
Sirtuin

>  <Form> (1,475)
free base

>  <CAS> (1,475)
1429749-41-6

>  <URL> (1,475)
http://selleckchem.com/products/thiomyristoyl.html

$$$$
LXR-623 (WAY-252623).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,476)
3309

>  <Formula> (1,476)
C21H12ClF5N2

>  <MolWeight> (1,476)
422.778396

>  <Cat> (1,476)
S8390

>  <Name> (1,476)
LXR-623 (WAY-252623)

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Liver X Receptor

>  <Form> (1,476)
free base

>  <CAS> (1,476)
875787-07-8

>  <URL> (1,476)
http://selleckchem.com/products/lxr-623-way-252623.html

$$$$
Salermide.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,477)
3312

>  <Formula> (1,477)
C26H22N2O2

>  <MolWeight> (1,477)
394.46508

>  <Cat> (1,477)
S8460

>  <Name> (1,477)
Salermide

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
Sirtuin

>  <Form> (1,477)
free base

>  <CAS> (1,477)
1105698-15-4

>  <URL> (1,477)
http://selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,478)
3313

>  <Formula> (1,478)
C19H15N3O2

>  <MolWeight> (1,478)
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>  <Cat> (1,478)
S7954

>  <Name> (1,478)
CP21R7 (CP21)

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
GSK-3,Wnt/beta-catenin

>  <Form> (1,478)
free base

>  <CAS> (1,478)
125314-13-8

>  <URL> (1,478)
http://selleckchem.com/products/cp21r7-cp21.html

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YC-1.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,479)
3314

>  <Formula> (1,479)
C19H16N2O2

>  <MolWeight> (1,479)
304.34254

>  <Cat> (1,479)
S7958

>  <Name> (1,479)
Lificiguat (YC-1)

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Guanylate Cyclase,HIF

>  <Form> (1,479)
free base

>  <CAS> (1,479)
170632-47-0

>  <URL> (1,479)
http://selleckchem.com/products/lificiguat-yc-1.html

$$$$
TGR-1202.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,480)
3323

>  <Formula> (1,480)
C31H24F3N5O3

>  <MolWeight> (1,480)
571.5491696

>  <Cat> (1,480)
S8194

>  <Name> (1,480)
umbralisib (TGR-1202)

>  <Synonyms> (1,480)
Rp-5264

>  <Target> (1,480)
PI3K

>  <Form> (1,480)
free base

>  <CAS> (1,480)
1532533-67-7

>  <URL> (1,480)
http://selleckchem.com/products/tgr-1202.html

$$$$
MK-8617.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,481)
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>  <Formula> (1,481)
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>  <MolWeight> (1,481)
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>  <Cat> (1,481)
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>  <Name> (1,481)
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>  <Synonyms> (1,481)
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>  <Target> (1,481)
HIF

>  <Form> (1,481)
free base

>  <CAS> (1,481)
1187990-87-9

>  <URL> (1,481)
http://selleckchem.com/products/mk-8617.html

$$$$
10074-G5.cdx
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>  <Formula> (1,482)
C18H12N4O3

>  <MolWeight> (1,482)
332.31288

>  <Cat> (1,482)
S8426

>  <Name> (1,482)
10074-G5

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
Myc

>  <Form> (1,482)
free base

>  <CAS> (1,482)
413611-93-5

>  <URL> (1,482)
http://selleckchem.com/products/10074-g5.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,483)
3334

>  <Formula> (1,483)
C24H27NO5S

>  <MolWeight> (1,483)
441.53988

>  <Cat> (1,483)
S8432

>  <Name> (1,483)
Troglitazone (CS-045)

>  <Synonyms> (1,483)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (1,483)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (1,483)
free base

>  <CAS> (1,483)
97322-87-7

>  <URL> (1,483)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK2256098.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,484)
3337

>  <Formula> (1,484)
C20H23ClN6O2

>  <MolWeight> (1,484)
414.88862

>  <Cat> (1,484)
S8523

>  <Name> (1,484)
GSK2256098

>  <Synonyms> (1,484)
GTPL7939

>  <Target> (1,484)
Apoptosis related,FAK

>  <Form> (1,484)
free base

>  <CAS> (1,484)
1224887-10-8

>  <URL> (1,484)
http://selleckchem.com/products/gsk2256098.html

$$$$
SRT3025.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,485)
3338

>  <Formula> (1,485)
C31H32ClN5O2S2

>  <MolWeight> (1,485)
606.20108

>  <Cat> (1,485)
S8481

>  <Name> (1,485)
SRT3025 HCl

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
Sirtuin

>  <Form> (1,485)
hydrochloride

>  <CAS> (1,485)
2070015-26-6

>  <URL> (1,485)
http://selleckchem.com/products/srt3025.html

$$$$
YU238259.cdx
csChFnd80/04192409502D

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c-RET,S6 Kinase,Src

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free base

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1384071-99-1

>  <URL> (1,490)
http://selleckchem.com/products/ad80.html

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csChFnd80/04192409502D

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GDC-0326

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N/A

>  <Target> (1,491)
PI3K

>  <Form> (1,491)
free base

>  <CAS> (1,491)
1282514-88-8

>  <URL> (1,491)
http://selleckchem.com/products/gdc-0326.html

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/04192409502D

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3363

>  <Formula> (1,492)
C17H20F2N4O3S

>  <MolWeight> (1,492)
398.4275064

>  <Cat> (1,492)
S8565

>  <Name> (1,492)
Omarigliptin (MK-3102)

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
DPP

>  <Form> (1,492)
free base

>  <CAS> (1,492)
1226781-44-7

>  <URL> (1,492)
http://selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/04192409502D

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3369

>  <Formula> (1,493)
C22H39ClN2O6S

>  <MolWeight> (1,493)
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>  <Cat> (1,493)
S8594

>  <Name> (1,493)
Tirofiban Hydrochloride

>  <Synonyms> (1,493)
MK-383 Hydrochloride

>  <Target> (1,493)
Integrin

>  <Form> (1,493)
hydrochloride hydrate

>  <CAS> (1,493)
150915-40-5

>  <URL> (1,493)
http://selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,494)
3370

>  <Formula> (1,494)
C18H17NO5

>  <MolWeight> (1,494)
327.33128

>  <Cat> (1,494)
S8317

>  <Name> (1,494)
3BDO

>  <Synonyms> (1,494)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (1,494)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (1,494)
free base

>  <CAS> (1,494)
890405-51-3

>  <URL> (1,494)
http://selleckchem.com/products/3bdo.html

$$$$
SF2523.cdx
csChFnd80/04192409502D

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1174428-47-7

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>  <Synonyms> (1,496)
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>  <Target> (1,496)
PI3K

>  <Form> (1,496)
free base

>  <CAS> (1,496)
1693758-51-8

>  <URL> (1,496)
http://selleckchem.com/products/ipi-549.html

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>  <Mol_ID> (1,498)
3386

>  <Formula> (1,498)
C22H28O7

>  <MolWeight> (1,498)
404.45352

>  <Cat> (1,498)
S8558

>  <Name> (1,498)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
SGLT

>  <Form> (1,498)
hydrate

>  <CAS> (1,498)
1201913-82-7

>  <URL> (1,498)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,499)
3388

>  <Formula> (1,499)
C19H17N5O3

>  <MolWeight> (1,499)
363.36998

>  <Cat> (1,499)
S8581

>  <Name> (1,499)
Serabelisib (TAK-117)

>  <Synonyms> (1,499)
INK-1117, MLN-1117

>  <Target> (1,499)
PI3K

>  <Form> (1,499)
free base

>  <CAS> (1,499)
1268454-23-4

>  <URL> (1,499)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,500)
3390

>  <Formula> (1,500)
C2HCl2NaO2

>  <MolWeight> (1,500)
150.92391

>  <Cat> (1,500)
S8615

>  <Name> (1,500)
Sodium dichloroacetate (DCA)

>  <Synonyms> (1,500)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (1,500)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (1,500)
sodium salt

>  <CAS> (1,500)
2156-56-1

>  <URL> (1,500)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
Autophinib.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,501)
3393

>  <Formula> (1,501)
C14H11ClN6O3

>  <MolWeight> (1,501)
346.72854

>  <Cat> (1,501)
S8596

>  <Name> (1,501)
Autophinib

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
Autophagy,PI3K

>  <Form> (1,501)
free base

>  <CAS> (1,501)
1644443-47-9

>  <URL> (1,501)
http://selleckchem.com/products/autophinib.html

$$$$
FIN56.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,502)
3394

>  <Formula> (1,502)
C25H31N3O5S2

>  <MolWeight> (1,502)
517.66074

>  <Cat> (1,502)
S8254

>  <Name> (1,502)
FIN56

>  <Synonyms> (1,502)
N/A

>  <Target> (1,502)
Ferroptosis

>  <Form> (1,502)
free base

>  <CAS> (1,502)
1083162-61-1

>  <URL> (1,502)
http://selleckchem.com/products/fin56.html

$$$$
LW 6.cdx
csChFnd80/04192409502D

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HIF

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934593-90-5

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http://selleckchem.com/products/lw-6.html

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Dehydrogenase

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free base

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1644545-52-7

>  <URL> (1,504)
http://selleckchem.com/products/ag-881.html

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csChFnd80/04192409502D

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NCT-503

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Dehydrogenase

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free base

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1916571-90-8

>  <URL> (1,505)
http://selleckchem.com/products/nct-503.html

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csChFnd80/04192409502D

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PERK

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free base

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932986-18-0

>  <URL> (1,506)
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$$$$
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csChFnd80/04192409502D

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SGLT

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free base

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761423-87-4

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3-(1H-1,2,3-triazol-4-yl) pyridine

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Sirtuin

>  <Form> (1,508)
free base

>  <CAS> (1,508)
120241-79-4

>  <URL> (1,508)
http://selleckchem.com/products/3-typ.html

$$$$
R-IMPP.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,509)
3407

>  <Formula> (1,509)
C24H27N3O2

>  <MolWeight> (1,509)
389.49008

>  <Cat> (1,509)
S8420

>  <Name> (1,509)
R-IMPP

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
PCSK9

>  <Form> (1,509)
free base

>  <CAS> (1,509)
2133832-83-2

>  <URL> (1,509)
http://selleckchem.com/products/r-impp.html

$$$$
LY3214996.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,510)
3410

>  <Formula> (1,510)
C22H27N7O2S

>  <MolWeight> (1,510)
453.56048

>  <Cat> (1,510)
S8534

>  <Name> (1,510)
Temuterkib (LY3214996)

>  <Synonyms> (1,510)
N/A

>  <Target> (1,510)
ERK

>  <Form> (1,510)
free base

>  <CAS> (1,510)
1951483-29-6

>  <URL> (1,510)
http://selleckchem.com/products/ly3214996.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,511)
3414

>  <Formula> (1,511)
C20H18N4O2S2

>  <MolWeight> (1,511)
410.51252

>  <Cat> (1,511)
S8588

>  <Name> (1,511)
ACSS2 inhibitor

>  <Synonyms> (1,511)
N/A

>  <Target> (1,511)
ACSS2,RSV

>  <Form> (1,511)
free base

>  <CAS> (1,511)
508186-14-9

>  <URL> (1,511)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,512)
3415

>  <Formula> (1,512)
C3H17Na2O11P

>  <MolWeight> (1,512)
306.113781

>  <Cat> (1,512)
S3620

>  <Name> (1,512)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (1,512)
N/A

>  <Target> (1,512)
phosphatase

>  <Form> (1,512)
sodium salt hydrate

>  <CAS> (1,512)
13408-09-8

>  <URL> (1,512)
http://selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/04192409502D

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 24  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,513)
3416

>  <Formula> (1,513)
C19H16ClNO3

>  <MolWeight> (1,513)
341.78824

>  <Cat> (1,513)
S8335

>  <Name> (1,513)
PF-06409577

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
AMPK

>  <Form> (1,513)
free base

>  <CAS> (1,513)
1467057-23-3

>  <URL> (1,513)
http://selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/04192409502D

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  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,514)
3417

>  <Formula> (1,514)
C23H21ClN2O3

>  <MolWeight> (1,514)
408.87744

>  <Cat> (1,514)
S8469

>  <Name> (1,514)
CCG-203971

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Rho

>  <Form> (1,514)
free base

>  <CAS> (1,514)
1443437-74-8

>  <URL> (1,514)
http://selleckchem.com/products/ccg-203971.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,515)
3419

>  <Formula> (1,515)
C18H19NO2S2

>  <MolWeight> (1,515)
345.47896

>  <Cat> (1,515)
S8616

>  <Name> (1,515)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (1,515)
PKM2-IN-1

>  <Target> (1,515)
PKM

>  <Form> (1,515)
free base

>  <CAS> (1,515)
94164-88-2

>  <URL> (1,515)
http://selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/04192409502D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  1  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  4 32  1  6  0  0  0
A   33
n
M  END
>  <Mol_ID> (1,516)
3421

>  <Formula> (1,516)
C16H27NO14RS

>  <MolWeight> (1,516)
489.44888

>  <Cat> (1,516)
S2416

>  <Name> (1,516)
Chondroitin sulfate

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
NF-¦ÊB

>  <Form> (1,516)
sulfate

>  <CAS> (1,516)
9007-28-7

>  <URL> (1,516)
http://selleckchem.com/products/chondroitin-sulfate.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
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    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,517)
3429

>  <Formula> (1,517)
C12H8ClI

>  <MolWeight> (1,517)
314.54939

>  <Cat> (1,517)
S8639

>  <Name> (1,517)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (1,517)
chloride

>  <CAS> (1,517)
4673-26-1

>  <URL> (1,517)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
ACY-738.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,518)
3432

>  <Formula> (1,518)
C14H14N4O2

>  <MolWeight> (1,518)
270.28656

>  <Cat> (1,518)
S8648

>  <Name> (1,518)
ACY-738

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
HDAC

>  <Form> (1,518)
free base

>  <CAS> (1,518)
1375465-91-0

>  <URL> (1,518)
http://selleckchem.com/products/acy-738.html

$$$$
S3738 Travoprost.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,519)
3434

>  <Formula> (1,519)
C26H35F3O6

>  <MolWeight> (1,519)
500.5477096

>  <Cat> (1,519)
S3738

>  <Name> (1,519)
Travoprost

>  <Synonyms> (1,519)
Travoprostum

>  <Target> (1,519)
Prostaglandin Receptor

>  <Form> (1,519)
free base

>  <CAS> (1,519)
157283-68-6

>  <URL> (1,519)
http://selleckchem.com/products/travoprost.html

$$$$
COTI-2.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,520)
3436

>  <Formula> (1,520)
C19H22N6S

>  <MolWeight> (1,520)
366.48318

>  <Cat> (1,520)
S8580

>  <Name> (1,520)
COTI-2

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
p53

>  <Form> (1,520)
free base

>  <CAS> (1,520)
1039455-84-9

>  <URL> (1,520)
http://selleckchem.com/products/coti-2.html

$$$$
S3749 Calcium gluconate.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,521)
3438

>  <Formula> (1,521)
C12H24CaO15

>  <MolWeight> (1,521)
448.38796

>  <Cat> (1,521)
S3749

>  <Name> (1,521)
Calcium gluconate monohydrate

>  <Synonyms> (1,521)
Calcarea gluconica, Calcium gluconate anhydrous, Calcium D-gluconate, Calciofon, Glucobiogen

>  <Target> (1,521)
Others

>  <Form> (1,521)
monohydrate

>  <CAS> (1,521)
66905-23-5

>  <URL> (1,521)
http://selleckchem.com/products/calcium-gluconate.html

$$$$
PF-06840003.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,522)
3442

>  <Formula> (1,522)
C12H9FN2O2

>  <MolWeight> (1,522)
232.2104632

>  <Cat> (1,522)
S8657

>  <Name> (1,522)
PF-06840003

>  <Synonyms> (1,522)
EOS200271

>  <Target> (1,522)
IDO/TDO

>  <Form> (1,522)
free base

>  <CAS> (1,522)
198474-05-4

>  <URL> (1,522)
http://selleckchem.com/products/pf-06840003.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,523)
3445

>  <Formula> (1,523)
C10H11N5O4

>  <MolWeight> (1,523)
265.22544

>  <Cat> (1,523)
S8608

>  <Name> (1,523)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
SAM MTase,Transferase

>  <Form> (1,523)
free base

>  <CAS> (1,523)
34240-05-6

>  <URL> (1,523)
http://selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
3PO.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,524)
3448

>  <Formula> (1,524)
C13H10N2O

>  <MolWeight> (1,524)
210.2313

>  <Cat> (1,524)
S7639

>  <Name> (1,524)
3PO

>  <Synonyms> (1,524)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (1,524)
PFKFB

>  <Form> (1,524)
free base

>  <CAS> (1,524)
18550-98-6

>  <URL> (1,524)
http://selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/04192409502D

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  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
3449

>  <Formula> (1,525)
C4H6N2

>  <MolWeight> (1,525)
82.10384

>  <Cat> (1,525)
S5146

>  <Name> (1,525)
3-Methylpyrazole

>  <Synonyms> (1,525)
3-MP

>  <Target> (1,525)
Dehydrogenase

>  <Form> (1,525)
free base

>  <CAS> (1,525)
1453-58-3

>  <URL> (1,525)
http://selleckchem.com/products/3-methylpyrazole.html

$$$$
OSS_128167.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,526)
3451

>  <Formula> (1,526)
C19H14N2O6

>  <MolWeight> (1,526)
366.32426

>  <Cat> (1,526)
S8627

>  <Name> (1,526)
OSS_128167

>  <Synonyms> (1,526)
SIRT6-IN-1

>  <Target> (1,526)
HBV,Sirtuin

>  <Form> (1,526)
free base

>  <CAS> (1,526)
887686-02-4

>  <URL> (1,526)
http://selleckchem.com/products/oss-128167.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,527)
3452

>  <Formula> (1,527)
C6H18O24P6

>  <MolWeight> (1,527)
660.035286

>  <Cat> (1,527)
S3793

>  <Name> (1,527)
Phytic acid

>  <Synonyms> (1,527)
Inositol polyphosphate, Inositol hexakisphosphate

>  <Target> (1,527)
Xanthine Oxidase

>  <Form> (1,527)
free base

>  <CAS> (1,527)
83-86-3

>  <URL> (1,527)
http://selleckchem.com/products/phytic-acid.html

$$$$
S3798 L-Citrulline.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,528)
3453

>  <Formula> (1,528)
C6H13N3O3

>  <MolWeight> (1,528)
175.18572

>  <Cat> (1,528)
S3798

>  <Name> (1,528)
L-Citrulline

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
Others

>  <Form> (1,528)
free base

>  <CAS> (1,528)
372-75-8

>  <URL> (1,528)
http://selleckchem.com/products/l-citrulline.html

$$$$
S3681.cdx
csChFnd80/04192409502D

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    8.5354    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1595    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5979    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0076    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    2.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4460    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1929    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8651    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3036    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
3456

>  <Formula> (1,529)
C31H52O3

>  <MolWeight> (1,529)
472.74278

>  <Cat> (1,529)
S3681

>  <Name> (1,529)
Vitamin E Acetate

>  <Synonyms> (1,529)
Tocopherol acetate

>  <Target> (1,529)
Vitamin

>  <Form> (1,529)
free base

>  <CAS> (1,529)
58-95-7

>  <URL> (1,529)
http://selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4810 Glycylglycine.cdx
csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,530)
3457

>  <Formula> (1,530)
C4H8N2O3

>  <MolWeight> (1,530)
132.11792

>  <Cat> (1,530)
S4810

>  <Name> (1,530)
Glycylglycine

>  <Synonyms> (1,530)
Diglycine, Diglycocoll, Glycine dipeptide, N-Glycylglycine

>  <Target> (1,530)
Others

>  <Form> (1,530)
free base

>  <CAS> (1,530)
556-50-3

>  <URL> (1,530)
http://selleckchem.com/products/glycylglycine.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/04192409502D

 11  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.3690    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,531)
3458

>  <Formula> (1,531)
C6H14ClNO2S

>  <MolWeight> (1,531)
199.69886

>  <Cat> (1,531)
S4811

>  <Name> (1,531)
VitaMin U

>  <Synonyms> (1,531)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (1,531)
Vitamin

>  <Form> (1,531)
chloride

>  <CAS> (1,531)
3493-12-7

>  <URL> (1,531)
http://selleckchem.com/products/vitamin-u.html

$$$$
S5107 Flavin mononucleotide.cdx
csChFnd80/04192409502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.2604    5.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    6.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4846    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2604    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4964    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911    5.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2899    8.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    8.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9064    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8422    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    7.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212    7.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189    5.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    1.3994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2660    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    8.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.0999    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9033    3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.8874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9115    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 17 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,532)
3459

>  <Formula> (1,532)
C17H20N4NaO9P

>  <MolWeight> (1,532)
478.325631

>  <Cat> (1,532)
S5107

>  <Name> (1,532)
Riboflavin phosphate sodium

>  <Synonyms> (1,532)
Flavin mononucleotide, riboflavin-5'-phosphate, FMN, Vitamin B2 Phosphate Sodium Salt

>  <Target> (1,532)
Others

>  <Form> (1,532)
phosphate sodium

>  <CAS> (1,532)
130-40-5

>  <URL> (1,532)
http://selleckchem.com/products/flavin-mononucleotide.html

$$$$
S5108 Tylosin.cdx
csChFnd80/04192409502D

 64 67  0  0  0  0  0  0  0  0999 V2000
   16.1347    8.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3658    6.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5464    7.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4237    8.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372   11.1621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319   11.8722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9551    6.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003    9.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5271    9.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8301    2.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4319    9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   11.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3108    4.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    9.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6847    7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0163    3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4204    3.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0769    5.8607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4580    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9414    1.3838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8899    6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    9.7559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0952    7.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4783    5.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    9.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2371    1.9301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4796    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3003   11.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7062   13.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   13.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    7.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010   11.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1166   11.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062   11.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8551    8.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1381   13.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0691    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847    9.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   15.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6014   10.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7753   13.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   13.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3082    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5305    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271   11.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3597    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    6.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   11.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0301    9.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9930    7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576   13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   11.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   13.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    5.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  8  1  1  0  0  0
 10  1  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  1  0  0  0
  4 42  1  6  0  0  0
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M  END
>  <Mol_ID> (1,533)
3460

>  <Formula> (1,533)
C46H77NO17

>  <MolWeight> (1,533)
916.10008

>  <Cat> (1,533)
S5108

>  <Name> (1,533)
Tylosin

>  <Synonyms> (1,533)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (1,533)
Antibiotics

>  <Form> (1,533)
free base

>  <CAS> (1,533)
1401-69-0

>  <URL> (1,533)
http://selleckchem.com/products/tylosin.html

$$$$
S5142 D-(+)-Melezitose.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,534)
3465

>  <Formula> (1,534)
C18H32O16

>  <MolWeight> (1,534)
504.43708

>  <Cat> (1,534)
S5142

>  <Name> (1,534)
D-(+)-Melezitose

>  <Synonyms> (1,534)
D-Melezitose, (+)-Melezitose, D-melicitose, (+)-melicitose, melicitose

>  <Target> (1,534)
Others

>  <Form> (1,534)
free base

>  <CAS> (1,534)
597-12-6

>  <URL> (1,534)
http://selleckchem.com/products/d-melezitose.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,535)
3466

>  <Formula> (1,535)
C34H34N4O4

>  <MolWeight> (1,535)
562.65816

>  <Cat> (1,535)
S5145

>  <Name> (1,535)
Protoporphyrin IX

>  <Synonyms> (1,535)
PPIX

>  <Target> (1,535)
Others

>  <Form> (1,535)
free base

>  <CAS> (1,535)
553-12-8

>  <URL> (1,535)
http://selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,536)
3467

>  <Formula> (1,536)
C16H20N2O4S2

>  <MolWeight> (1,536)
368.471

>  <Cat> (1,536)
S5141

>  <Name> (1,536)
Pyrithioxin

>  <Synonyms> (1,536)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (1,536)
Others

>  <Form> (1,536)
free base

>  <CAS> (1,536)
1098-97-1

>  <URL> (1,536)
http://selleckchem.com/products/pyrithioxin.html

$$$$
S5157 Thymol.cdx
csChFnd80/04192409502D

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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
3468

>  <Formula> (1,537)
C10H14O

>  <MolWeight> (1,537)
150.21756

>  <Cat> (1,537)
S5157

>  <Name> (1,537)
Thymol

>  <Synonyms> (1,537)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,537)
Immunology & Inflammation related

>  <Form> (1,537)
free base

>  <CAS> (1,537)
89-83-8

>  <URL> (1,537)
http://selleckchem.com/products/thymol.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,538)
3469

>  <Formula> (1,538)
C14H8O4

>  <MolWeight> (1,538)
240.21092

>  <Cat> (1,538)
S5169

>  <Name> (1,538)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (1,538)
Anthraflavic acid, Anthraflavin

>  <Target> (1,538)
P450 (e.g. CYP17)

>  <Form> (1,538)
free base

>  <CAS> (1,538)
84-60-6

>  <URL> (1,538)
http://selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
CA3.cdx
csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.8585    5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.3797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6733    3.3820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0256    3.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357    4.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110    2.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7403    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7302    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3679    3.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,539)
3471

>  <Formula> (1,539)
C23H27N3O5S2

>  <MolWeight> (1,539)
489.60758

>  <Cat> (1,539)
S8661

>  <Name> (1,539)
CA3 (CIL56)

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (1,539)
free base

>  <CAS> (1,539)
300802-28-2

>  <URL> (1,539)
http://selleckchem.com/products/ca3.html

$$$$

csChFnd80/04192409502D

  1  0  0  0  0  0  0  0  0  0999 V2000
    7.5250   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,540)
3473

>  <Formula> (1,540)
R

>  <Cat> (1,540)
S5132

>  <Name> (1,540)
Casanthranol

>  <Synonyms> (1,540)
N/A

>  <Target> (1,540)
Others

>  <CAS> (1,540)
8024-48-4

>  <URL> (1,540)
http://selleckchem.com/products/casanthranol.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,541)
3474

>  <Formula> (1,541)
C3H9NO3S

>  <MolWeight> (1,541)
139.17346

>  <Cat> (1,541)
S5131

>  <Name> (1,541)
Homotaurine

>  <Synonyms> (1,541)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (1,541)
GABA Receptor

>  <Form> (1,541)
free base

>  <CAS> (1,541)
3687-18-1

>  <URL> (1,541)
http://selleckchem.com/products/homotaurine.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/04192409502D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0831    2.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3191    3.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8888    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0831    1.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3401    5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6321    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8888    5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    5.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1179    5.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4657    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4654    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    6.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1179    7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4548    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8528    8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496    8.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    9.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    7.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   11.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   11.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   11.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9720   13.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0419   10.4964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    7.4309    2.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    2.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7608    3.3119    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   17.2400   10.5307    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.0321    5.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (1,542)
3475

>  <Formula> (1,542)
C26H44NNaO7RS

>  <MolWeight> (1,542)
537.68483

>  <Cat> (1,542)
S5130

>  <Name> (1,542)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (1,542)
Sodium taurocholate hydrate

>  <Target> (1,542)
Others

>  <Form> (1,542)
sodium salt, hydrate

>  <CAS> (1,542)
345909-26-4

>  <URL> (1,542)
http://selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,543)
3477

>  <Formula> (1,543)
C29H35N7O

>  <MolWeight> (1,543)
497.6345

>  <Cat> (1,543)
S8557

>  <Name> (1,543)
IDO inhibitor 1

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
IDO/TDO

>  <Form> (1,543)
free base

>  <CAS> (1,543)
1668565-74-9

>  <URL> (1,543)
http://selleckchem.com/products/ido-inhibitor-1.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,544)
3479

>  <Formula> (1,544)
C11H19NO9

>  <MolWeight> (1,544)
309.26986

>  <Cat> (1,544)
S4792

>  <Name> (1,544)
N-Acetylneuraminic acid

>  <Synonyms> (1,544)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (1,544)
Others

>  <Form> (1,544)
free base

>  <CAS> (1,544)
131-48-6

>  <URL> (1,544)
http://selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,545)
3480

>  <Formula> (1,545)
C6H13N3O3

>  <MolWeight> (1,545)
175.18572

>  <Cat> (1,545)
S5124

>  <Name> (1,545)
DL-Citrulline

>  <Synonyms> (1,545)
Citrulline

>  <Target> (1,545)
Others

>  <Form> (1,545)
free base

>  <CAS> (1,545)
627-77-0

>  <URL> (1,545)
http://selleckchem.com/products/dl-citrulline.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
3481

>  <Formula> (1,546)
C6H7NaO6

>  <MolWeight> (1,546)
198.10595

>  <Cat> (1,546)
S5133

>  <Name> (1,546)
Sodium erythorbate

>  <Synonyms> (1,546)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N, Isoascorbate C sodium, Sodium isoascorbate

>  <Target> (1,546)
Others

>  <Form> (1,546)
sodium salt

>  <CAS> (1,546)
6381-77-7

>  <URL> (1,546)
http://selleckchem.com/products/sodium-erythorbate.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/04192409502D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,547)
3482

>  <Formula> (1,547)
C20H21CaN7O7

>  <MolWeight> (1,547)
511.50144

>  <Cat> (1,547)
S5136

>  <Name> (1,547)
Calcium folinate

>  <Synonyms> (1,547)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (1,547)
DHFR

>  <Form> (1,547)
calcium salt

>  <CAS> (1,547)
1492-18-8

>  <URL> (1,547)
http://selleckchem.com/products/calcium-folinate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
3483

>  <Formula> (1,548)
C4H9NO2S

>  <MolWeight> (1,548)
135.18476

>  <Cat> (1,548)
S4786

>  <Name> (1,548)
S-Methyl-L-cysteine

>  <Synonyms> (1,548)
S-Methylcysteine

>  <Target> (1,548)
Others

>  <Form> (1,548)
free base

>  <CAS> (1,548)
1187-84-4

>  <URL> (1,548)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S4788 L-¦Á-Phosphatidylcholine.cdx
csChFnd80/04192409502D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1426    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    5.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8426    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    5.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    4.7178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6870    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.0000    0.0000 L   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
A   13
R
A   22
R'
A   23
R,R' = fatty acid residues
M  END
>  <Mol_ID> (1,549)
3484

>  <Formula> (1,549)
C10H18LNO8PR2

>  <MolWeight> (1,549)
311.225581

>  <Cat> (1,549)
S4788

>  <Name> (1,549)
L-¦Á-Phosphatidylcholine

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
Others

>  <CAS> (1,549)
8002-43-5

>  <URL> (1,549)
http://selleckchem.com/products/l-alpha-phosphatidylcholine.html

$$$$
S4770 Creatine phosphate disodium salt.cdx
csChFnd80/04192409502D

 15 12  0  0  0  0  0  0  0  0999 V2000
    7.1740    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9616    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3243    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2367    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9252    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8210    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,550)
3485

>  <Formula> (1,550)
C4H8N3Na2O5P

>  <MolWeight> (1,550)
255.076721

>  <Cat> (1,550)
S4770

>  <Name> (1,550)
Creatine phosphate disodium salt

>  <Synonyms> (1,550)
Phosphocreatine disodium salt

>  <Target> (1,550)
Others

>  <Form> (1,550)
disodium salt

>  <CAS> (1,550)
922-32-7

>  <URL> (1,550)
http://selleckchem.com/products/creatine-phosphate-disodium-salt.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/04192409502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
3489

>  <Formula> (1,551)
C14H8O2

>  <MolWeight> (1,551)
208.21212

>  <Cat> (1,551)
S5168

>  <Name> (1,551)
Anthraquinone

>  <Synonyms> (1,551)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (1,551)
Others

>  <Form> (1,551)
free base

>  <CAS> (1,551)
84-65-1

>  <URL> (1,551)
http://selleckchem.com/products/anthraquinone.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,552)
3492

>  <Formula> (1,552)
C6H6O4

>  <MolWeight> (1,552)
142.10944

>  <Cat> (1,552)
S5174

>  <Name> (1,552)
Kojic acid

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
Fungal,Tyrosinase

>  <Form> (1,552)
free base

>  <CAS> (1,552)
501-30-4

>  <URL> (1,552)
http://selleckchem.com/products/kojic-acid.html

$$$$
S5175 (-)-Ambroxide.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4279    3.4069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6384    4.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4279    2.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    3.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8697    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    5.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (1,553)
3493

>  <Formula> (1,553)
C16H28O

>  <MolWeight> (1,553)
236.39292

>  <Cat> (1,553)
S5175

>  <Name> (1,553)
(-)-Ambroxide

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
Others

>  <Form> (1,553)
free base

>  <CAS> (1,553)
6790-58-5

>  <URL> (1,553)
http://selleckchem.com/products/ambroxide.html

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/04192409502D

 67 72  0  0  0  0  0  0  0  0999 V2000
   13.8820    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8820    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    6.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9355    6.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3041    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3041    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3909    5.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5255    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    6.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4983    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   10.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1609    4.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7365    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5255   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4113    5.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4594    3.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5612    4.8525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9477    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    6.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5450    4.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0761    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   10.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1635    2.4190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2653    3.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2657    6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632    4.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8547    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5692    2.4274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4672    1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6653    3.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3801    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384    2.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4815    3.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4491    5.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675    1.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3801    6.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5911    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111    2.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2198    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    3.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4325    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,554)
3495

>  <Formula> (1,554)
C43H42O22

>  <MolWeight> (1,554)
910.78038

>  <Cat> (1,554)
S5110

>  <Name> (1,554)
Safflower Yellow

>  <Synonyms> (1,554)
Safflor Yellow

>  <Target> (1,554)
Dyes

>  <Form> (1,554)
free base

>  <CAS> (1,554)
36338-96-2

>  <URL> (1,554)
http://selleckchem.com/products/safflower-yellow.html

$$$$
S5112 alpha-Arbutin.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8473    3.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0474    4.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6593    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4709    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  7  1  6  0  0  0
  3  2  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  3  5  1  0  0  0  0
  6  4  1  0  0  0  0
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 10  7  1  0  0  0  0
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 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 18 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,555)
3497

>  <Formula> (1,555)
C12H16O7

>  <MolWeight> (1,555)
272.25124

>  <Cat> (1,555)
S5112

>  <Name> (1,555)
alpha-Arbutin

>  <Synonyms> (1,555)
alpha-Arbutoside, 4-hydroxyphenyl-D-lucopyranoside

>  <Target> (1,555)
Others

>  <Form> (1,555)
free base

>  <CAS> (1,555)
84380-01-8

>  <URL> (1,555)
http://selleckchem.com/products/alpha-arbutin.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/04192409502D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,556)
3499

>  <Formula> (1,556)
C6H6Na3O9P

>  <MolWeight> (1,556)
322.049511

>  <Cat> (1,556)
S5115

>  <Name> (1,556)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,556)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,556)
c-Met

>  <Form> (1,556)
sodium salt

>  <CAS> (1,556)
66170-10-3

>  <URL> (1,556)
http://selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/04192409502D

 43 46  0  0  0  0  0  0  0  0999 V2000
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    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,557)
3500

>  <Formula> (1,557)
C33H36N4O6

>  <MolWeight> (1,557)
584.66214

>  <Cat> (1,557)
S5116

>  <Name> (1,557)
Bilibubin

>  <Synonyms> (1,557)
Bilirubin

>  <Target> (1,557)
Others

>  <Form> (1,557)
free base

>  <CAS> (1,557)
635-65-4

>  <URL> (1,557)
http://selleckchem.com/products/bilibubin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
3503

>  <Formula> (1,558)
C10H12O5

>  <MolWeight> (1,558)
212.19928

>  <Cat> (1,558)
S5113

>  <Name> (1,558)
Propyl gallate

>  <Synonyms> (1,558)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,558)
PPAR

>  <Form> (1,558)
free base

>  <CAS> (1,558)
121-79-9

>  <URL> (1,558)
http://selleckchem.com/products/propyl-gallate.html

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
3506

>  <Formula> (1,559)
C10H8O3

>  <MolWeight> (1,559)
176.16872

>  <Cat> (1,559)
S5163

>  <Name> (1,559)
7-Methoxycoumarin

>  <Synonyms> (1,559)
Herniarin, Herniarine

>  <Target> (1,559)
Others

>  <Form> (1,559)
free base

>  <CAS> (1,559)
531-59-9

>  <URL> (1,559)
http://selleckchem.com/products/7-methoxycoumarin.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,560)
3508

>  <Formula> (1,560)
C8H6N2O2

>  <MolWeight> (1,560)
162.14544

>  <Cat> (1,560)
S5166

>  <Name> (1,560)
Benzoyleneurea

>  <Synonyms> (1,560)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (1,560)
Bacterial,Transferase

>  <Form> (1,560)
free base

>  <CAS> (1,560)
86-96-4

>  <URL> (1,560)
http://selleckchem.com/products/benzoyleneurea.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,561)
3509

>  <Formula> (1,561)
C20H30O2

>  <MolWeight> (1,561)
302.451

>  <Cat> (1,561)
S5122

>  <Name> (1,561)
Abietic Acid

>  <Synonyms> (1,561)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (1,561)
Lipoxygenase

>  <Form> (1,561)
free base

>  <CAS> (1,561)
514-10-3

>  <URL> (1,561)
http://selleckchem.com/products/abietic-acid.html

$$$$
S5126 Aleuritic Acid.cdx
csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,562)
3510

>  <Formula> (1,562)
C16H32O5

>  <MolWeight> (1,562)
304.42228

>  <Cat> (1,562)
S5126

>  <Name> (1,562)
Aleuritic Acid

>  <Synonyms> (1,562)
Aleuritolic acid, 9,10,16-trihydroxy-palmitic acid

>  <Target> (1,562)
Others

>  <Form> (1,562)
free base

>  <CAS> (1,562)
533-87-9

>  <URL> (1,562)
http://selleckchem.com/products/aleuritic-acid.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,563)
3513

>  <Formula> (1,563)
C10H12O4

>  <MolWeight> (1,563)
196.19988

>  <Cat> (1,563)
S5135

>  <Name> (1,563)
Hydroferulic acid

>  <Synonyms> (1,563)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (1,563)
Others

>  <Form> (1,563)
free base

>  <CAS> (1,563)
1135-23-5

>  <URL> (1,563)
http://selleckchem.com/products/hydroferulic-acid.html

$$$$
S4821 Glycine.cdx
csChFnd80/04192409502D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4255    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,564)
3517

>  <Formula> (1,564)
C2H5NO2

>  <MolWeight> (1,564)
75.0666

>  <Cat> (1,564)
S4821

>  <Name> (1,564)
Glycine

>  <Synonyms> (1,564)
2-Aminoacetic acid, Aminoacetic acid, Glycocoll

>  <Target> (1,564)
Others

>  <Form> (1,564)
free base

>  <CAS> (1,564)
56-40-6

>  <URL> (1,564)
http://selleckchem.com/products/glycine.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,565)
3522

>  <Formula> (1,565)
C6H9N3O2

>  <MolWeight> (1,565)
155.15456

>  <Cat> (1,565)
S3989

>  <Name> (1,565)
L-?Histidine

>  <Synonyms> (1,565)
Glyoxaline-5-alanine

>  <Target> (1,565)
Others

>  <Form> (1,565)
free base

>  <CAS> (1,565)
71-00-1

>  <URL> (1,565)
https://www.selleckchem.com/products/l-histidine.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/04192409502D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,566)
3523

>  <Formula> (1,566)
C25H39NO3

>  <MolWeight> (1,566)
401.58206

>  <Cat> (1,566)
S4930

>  <Name> (1,566)
Cetilistat

>  <Synonyms> (1,566)
ATL962

>  <Target> (1,566)
Lipase

>  <Form> (1,566)
free base

>  <CAS> (1,566)
282526-98-1

>  <URL> (1,566)
http://selleckchem.com/products/cetilistat.html

$$$$
2-D08.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,567)
3527

>  <Formula> (1,567)
C15H10O5

>  <MolWeight> (1,567)
270.2369

>  <Cat> (1,567)
S8696

>  <Name> (1,567)
2-D08

>  <Synonyms> (1,567)
2',3',4'-trihydroxy flavone

>  <Target> (1,567)
SUMO

>  <Form> (1,567)
free base

>  <CAS> (1,567)
144707-18-6

>  <URL> (1,567)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/04192409502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    0.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 12 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
3528

>  <Formula> (1,568)
C16H20Cl3N5

>  <MolWeight> (1,568)
388.7225

>  <Cat> (1,568)
S8278

>  <Name> (1,568)
SHP099 HCl

>  <Synonyms> (1,568)
N/A

>  <Target> (1,568)
phosphatase

>  <Form> (1,568)
Dihydrochloride

>  <CAS> (1,568)
2200214-93-1

>  <URL> (1,568)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5030 Dihydralazine sulphate.cdx
csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819    2.2051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
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  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,569)
3530

>  <Formula> (1,569)
C8H12N6O4S

>  <MolWeight> (1,569)
288.28368

>  <Cat> (1,569)
S5030

>  <Name> (1,569)
Dihydralazine sulphate

>  <Synonyms> (1,569)
Nepresol; Depressan; 1,4-Dihydrazinophthalazine sulfate; Hydralazine sulfate

>  <Target> (1,569)
Others

>  <Form> (1,569)
sulphate

>  <CAS> (1,569)
7327-87-9

>  <URL> (1,569)
http://selleckchem.com/products/dihydralazine-sulphate.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8879    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    1.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,570)
3540

>  <Formula> (1,570)
C8H8O2

>  <MolWeight> (1,570)
136.14792

>  <Cat> (1,570)
S5086

>  <Name> (1,570)
p-Anisaldehyde

>  <Synonyms> (1,570)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (1,570)
Fungal

>  <Form> (1,570)
free base

>  <CAS> (1,570)
123-11-5

>  <URL> (1,570)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2368    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,571)
3541

>  <Formula> (1,571)
C10H12O

>  <MolWeight> (1,571)
148.20168

>  <Cat> (1,571)
S5089

>  <Name> (1,571)
4-Isopropylbenzaldehyde

>  <Synonyms> (1,571)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (1,571)
Others

>  <Form> (1,571)
free base

>  <CAS> (1,571)
122-03-2

>  <URL> (1,571)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5090 4-Isopropylbenzyl Alcohol.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,572)
3542

>  <Formula> (1,572)
C10H14O

>  <MolWeight> (1,572)
150.21756

>  <Cat> (1,572)
S5090

>  <Name> (1,572)
4-Isopropylbenzyl Alcohol

>  <Synonyms> (1,572)
Cumic alcohol, Cuminyl alcohol, Cuminic alcohol

>  <Target> (1,572)
Others

>  <Form> (1,572)
free base

>  <CAS> (1,572)
536-60-7

>  <URL> (1,572)
http://selleckchem.com/products/4-isopropylbenzyl-alcohol.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,573)
3543

>  <Formula> (1,573)
C12H20O2

>  <MolWeight> (1,573)
196.286

>  <Cat> (1,573)
S5091

>  <Name> (1,573)
Geranyl acetate

>  <Synonyms> (1,573)
Geraniol acetate, Geranyl ethanoate

>  <Target> (1,573)
Others

>  <Form> (1,573)
free base

>  <CAS> (1,573)
105-87-3

>  <URL> (1,573)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,574)
3546

>  <Formula> (1,574)
C13H16N4O2

>  <MolWeight> (1,574)
260.29174

>  <Cat> (1,574)
S5200

>  <Name> (1,574)
Diaveridine

>  <Synonyms> (1,574)
AI3-23935, CCRIS-3784

>  <Target> (1,574)
DHFR

>  <Form> (1,574)
free base

>  <CAS> (1,574)
5355-16-8

>  <URL> (1,574)
http://selleckchem.com/products/diaveridine.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,575)
3553

>  <Formula> (1,575)
C7H7NO3

>  <MolWeight> (1,575)
153.13538

>  <Cat> (1,575)
S5211

>  <Name> (1,575)
4-Aminosalicylic acid

>  <Synonyms> (1,575)
Para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (1,575)
Bacterial

>  <Form> (1,575)
free base

>  <CAS> (1,575)
65-49-6

>  <URL> (1,575)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
SR-18292.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,576)
3557

>  <Formula> (1,576)
C23H30N2O2

>  <MolWeight> (1,576)
366.4965

>  <Cat> (1,576)
S8528

>  <Name> (1,576)
SR-18292

>  <Synonyms> (1,576)
N/A

>  <Target> (1,576)
PGC-1¦Á

>  <Form> (1,576)
free base

>  <CAS> (1,576)
2095432-55-4

>  <URL> (1,576)
http://selleckchem.com/products/sr-18292.html

$$$$
S5045 Nomilin.cdx
csChFnd80/04192409502D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1413    5.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3566    3.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763    4.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.4072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    6.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    7.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    4.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.6319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    5.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.5020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7147    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    5.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    6.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    8.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    0.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  6  0  0  0
  4 12  1  0  0  0  0
  4  5  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  6  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  6  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 15 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,577)
3560

>  <Formula> (1,577)
C28H34O9

>  <MolWeight> (1,577)
514.56416

>  <Cat> (1,577)
S5045

>  <Name> (1,577)
Nomilin

>  <Synonyms> (1,577)
N/A

>  <Target> (1,577)
Apoptosis related

>  <Form> (1,577)
free base

>  <CAS> (1,577)
1063-77-0

>  <URL> (1,577)
http://selleckchem.com/products/nomilin.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/04192409502D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,578)
3563

>  <Formula> (1,578)
C40H52Cl2N8O6

>  <MolWeight> (1,578)
811.79688

>  <Cat> (1,578)
S5062

>  <Name> (1,578)
Daclatasvir Dihydrochloride

>  <Synonyms> (1,578)
N/A

>  <Target> (1,578)
HCV Protease

>  <Form> (1,578)
dihydrochloride

>  <CAS> (1,578)
1009119-65-6

>  <URL> (1,578)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,579)
3565

>  <Formula> (1,579)
C23H38N6O6S

>  <MolWeight> (1,579)
526.64942

>  <Cat> (1,579)
S5074

>  <Name> (1,579)
Argatroban Monohydrate

>  <Synonyms> (1,579)
Argatroban hydrate, Argipidine,MCI-9038 Monohydrate

>  <Target> (1,579)
Thrombin

>  <CAS> (1,579)
141396-28-3

>  <URL> (1,579)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,580)
3567

>  <Formula> (1,580)
C21H17ClF4N4O4

>  <MolWeight> (1,580)
500.8306928

>  <Cat> (1,580)
S5077

>  <Name> (1,580)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (1,580)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (1,580)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (1,580)
monohydrate

>  <CAS> (1,580)
1019206-88-2

>  <URL> (1,580)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,581)
3568

>  <Formula> (1,581)
C16H15F6N5O

>  <MolWeight> (1,581)
407.3136192

>  <Cat> (1,581)
S5079

>  <Name> (1,581)
Sitagliptin

>  <Synonyms> (1,581)
MK-0431

>  <Target> (1,581)
DPP

>  <Form> (1,581)
free base

>  <CAS> (1,581)
486460-32-6

>  <URL> (1,581)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5084 Carbazochrome.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,582)
3569

>  <Formula> (1,582)
C10H12N4O3

>  <MolWeight> (1,582)
236.22728

>  <Cat> (1,582)
S5084

>  <Name> (1,582)
Carbazochrome

>  <Synonyms> (1,582)
Adedolon, Adchnon, Adrenostazin, Cromadrenal, Adona, AC-17

>  <Target> (1,582)
Others

>  <Form> (1,582)
free base

>  <CAS> (1,582)
69-81-8

>  <URL> (1,582)
http://selleckchem.com/products/carbazochrome.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/04192409502D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,583)
3574

>  <Formula> (1,583)
C22H42N4O8S2

>  <MolWeight> (1,583)
554.72088

>  <Cat> (1,583)
S5220

>  <Name> (1,583)
D-Pantethine

>  <Synonyms> (1,583)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (1,583)
Vitamin

>  <Form> (1,583)
free base

>  <CAS> (1,583)
16816-67-4

>  <URL> (1,583)
http://selleckchem.com/products/d-pantethine.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/04192409502D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,584)
3576

>  <Formula> (1,584)
C19H14ClNO4

>  <MolWeight> (1,584)
355.77176

>  <Cat> (1,584)
S5249

>  <Name> (1,584)
Coptisine chloride

>  <Synonyms> (1,584)
Q-100696, NSC-119754

>  <Target> (1,584)
IDO/TDO

>  <Form> (1,584)
chloride

>  <CAS> (1,584)
6020-18-4

>  <URL> (1,584)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,585)
3577

>  <Formula> (1,585)
C14H11NOS

>  <MolWeight> (1,585)
241.30824

>  <Cat> (1,585)
S5304

>  <Name> (1,585)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (1,585)
2-APT

>  <Target> (1,585)
NADPH-oxidase

>  <Form> (1,585)
free base

>  <CAS> (1,585)
6631-94-3

>  <URL> (1,585)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
kira6.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,586)
3581

>  <Formula> (1,586)
C28H25F3N6O

>  <MolWeight> (1,586)
518.5329096

>  <Cat> (1,586)
S8658

>  <Name> (1,586)
kira6

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
IRE1

>  <CAS> (1,586)
1589527-65-0

>  <URL> (1,586)
http://selleckchem.com/products/kira6.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,587)
3583

>  <Formula> (1,587)
C25H34F2O5

>  <MolWeight> (1,587)
452.5312664

>  <Cat> (1,587)
S4851

>  <Name> (1,587)
Tafluprost

>  <Synonyms> (1,587)
AFP-168,MK2452

>  <Target> (1,587)
Prostaglandin Receptor

>  <CAS> (1,587)
209860-87-7

>  <URL> (1,587)
http://selleckchem.com/products/tafluprost.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,588)
3584

>  <Formula> (1,588)
C18H13BrN2O4S2

>  <MolWeight> (1,588)
465.34082

>  <Cat> (1,588)
S8652

>  <Name> (1,588)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (1,588)
N/A

>  <Target> (1,588)
E3 Ligase 

>  <CAS> (1,588)
432001-69-9

>  <URL> (1,588)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
S4862 Squalene.cdx
csChFnd80/04192409502D

 30 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,589)
3586

>  <Formula> (1,589)
C30H50

>  <MolWeight> (1,589)
410.718

>  <Cat> (1,589)
S4862

>  <Name> (1,589)
Squalene

>  <Synonyms> (1,589)
Spinacene, Supraene, trans-Squalene

>  <Target> (1,589)
Fungal

>  <Form> (1,589)
free base

>  <CAS> (1,589)
111-02-4

>  <URL> (1,589)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,590)
3587

>  <Formula> (1,590)
C15H26O

>  <MolWeight> (1,590)
222.36634

>  <Cat> (1,590)
S4941

>  <Name> (1,590)
Farnesol

>  <Synonyms> (1,590)
N/A

>  <Target> (1,590)
Antibiotics

>  <Form> (1,590)
free base

>  <CAS> (1,590)
4602-84-0

>  <URL> (1,590)
http://selleckchem.com/products/farnesol.html

$$$$
S4949 Nonanoic acid.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,591)
3588

>  <Formula> (1,591)
C9H18O2

>  <MolWeight> (1,591)
158.23802

>  <Cat> (1,591)
s4949

>  <Name> (1,591)
Nonanoic acid

>  <Synonyms> (1,591)
Pelargonic acid, Nonoic acid

>  <Target> (1,591)
Others

>  <Form> (1,591)
free base

>  <CAS> (1,591)
112-05-0

>  <URL> (1,591)
http://selleckchem.com/products/nonanoic-acid.html

$$$$
S4957 Linalool.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,592)
3589

>  <Formula> (1,592)
C10H18O

>  <MolWeight> (1,592)
154.24932

>  <Cat> (1,592)
S4957

>  <Name> (1,592)
Linalool

>  <Synonyms> (1,592)
Phantol

>  <Target> (1,592)
NMDAR

>  <Form> (1,592)
free base

>  <CAS> (1,592)
78-70-6

>  <URL> (1,592)
http://selleckchem.com/products/linalool.html

$$$$
S4960 Jasmone.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,593)
3590

>  <Formula> (1,593)
C11H16O

>  <MolWeight> (1,593)
164.24414

>  <Cat> (1,593)
S4960

>  <Name> (1,593)
Jasmone

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
Others

>  <CAS> (1,593)
488-10-8

>  <URL> (1,593)
http://selleckchem.com/products/jasmone.html

$$$$
S4970 Nerol.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,594)
3591

>  <Formula> (1,594)
C10H18O

>  <MolWeight> (1,594)
154.24932

>  <Cat> (1,594)
S4970

>  <Name> (1,594)
Nerol

>  <Synonyms> (1,594)
Cis-Geraniol, Neryl alcohol

>  <Target> (1,594)
Fungal,ROS

>  <Form> (1,594)
free base

>  <CAS> (1,594)
106-25-2

>  <URL> (1,594)
http://selleckchem.com/products/nerol.html

$$$$
S5123 Dihydrocholesterol.cdx
csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2663    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    2.8129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2663    4.8923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5766    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    5.3252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    5.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.8129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8442    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    6.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    1.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4222    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    7.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3112    5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6755    6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5771    5.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1023    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    5.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    4.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766    5.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 28  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,595)
3592

>  <Formula> (1,595)
C27H48O

>  <MolWeight> (1,595)
388.66942

>  <Cat> (1,595)
S5123

>  <Name> (1,595)
Dihydrocholesterol

>  <Synonyms> (1,595)
Beta-Cholestanol, Zymostanol, 5alpha-Cholestanol

>  <Target> (1,595)
Others

>  <Form> (1,595)
free base

>  <CAS> (1,595)
80-97-7

>  <URL> (1,595)
http://selleckchem.com/products/dihydrocholesterol.html

$$$$
KPT-9274.cdx
csChFnd80/04192409502D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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KPT 9274 ( ATG-019)

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N/A

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free base

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1643913-93-2

>  <URL> (1,596)
http://selleckchem.com/products/kpt-9274.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/04192409502D

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Tenalisib (RP6530)

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N/A

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PI3K

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free base

>  <CAS> (1,597)
1639417-53-0

>  <URL> (1,597)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/04192409502D

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C8H20NO6P

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S4972

>  <Name> (1,598)
Choline Glycerophosphate

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Glycerophosphorylcholine

>  <Target> (1,598)
Others

>  <CAS> (1,598)
28319-77-9

>  <URL> (1,598)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
RAF709.cdx
csChFnd80/04192409502D

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>  <MolWeight> (1,599)
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>  <Name> (1,599)
RAF709

>  <Synonyms> (1,599)
N/A

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Raf

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free base

>  <CAS> (1,599)
1628838-42-5

>  <URL> (1,599)
http://selleckchem.com/products/raf709.html

$$$$
S5082VitaminK2.cdx
csChFnd80/04192409502D

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    6.0619    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
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  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,600)
3618

>  <Formula> (1,600)
C31H40O2

>  <MolWeight> (1,600)
444.6481

>  <Cat> (1,600)
S5082

>  <Name> (1,600)
Vitamin K2

>  <Synonyms> (1,600)
Menaquinone

>  <Target> (1,600)
Vitamin

>  <Form> (1,600)
free base

>  <CAS> (1,600)
863-61-6

>  <URL> (1,600)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/04192409502D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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  8 10  1  0  0  0  0
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 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
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 29 30  2  0  0  0  0
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 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,601)
3620

>  <Formula> (1,601)
C20H20N8Na2O5

>  <MolWeight> (1,601)
498.40294

>  <Cat> (1,601)
S5097

>  <Name> (1,601)
Methotrexate disodium

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
Dehydrogenase,DHFR

>  <Form> (1,601)
disodium salt

>  <CAS> (1,601)
7413-34-5

>  <URL> (1,601)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.8263    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0454    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6072    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3653    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 16 20  1  0  0  0  0
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 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (1,602)
3621

>  <Formula> (1,602)
C19H23N3O3

>  <MolWeight> (1,602)
341.40422

>  <Cat> (1,602)
S5222

>  <Name> (1,602)
Coluracetam

>  <Synonyms> (1,602)
MKC-231, BCI-540

>  <Target> (1,602)
GluR

>  <Form> (1,602)
free base

>  <CAS> (1,602)
135463-81-9

>  <URL> (1,602)
http://selleckchem.com/products/coluracetam.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/04192409502D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6201    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    4.3084    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
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 16  2  1  0  0  0  0
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 11  3  1  0  0  0  0
  3  5  1  0  0  0  0
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 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
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 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
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 32 15  1  0  0  0  0
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 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
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 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,603)
3623

>  <Formula> (1,603)
C20H20FKN6O5

>  <MolWeight> (1,603)
482.5067032

>  <Cat> (1,603)
S5245

>  <Name> (1,603)
Raltegravir potassium

>  <Synonyms> (1,603)
MK-0518 potassium

>  <Target> (1,603)
Integrase

>  <Form> (1,603)
potassium salt

>  <CAS> (1,603)
871038-72-1

>  <URL> (1,603)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,604)
3626

>  <Formula> (1,604)
C10H13FN2O5

>  <MolWeight> (1,604)
260.2190232

>  <Cat> (1,604)
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>  <Name> (1,604)
PSI-6206 (GS-331007)

>  <Synonyms> (1,604)
RO-2433

>  <Target> (1,604)
HCV Protease

>  <Form> (1,604)
free base

>  <CAS> (1,604)
863329-66-2

>  <URL> (1,604)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,605)
3627

>  <Formula> (1,605)
C50H67N7O8

>  <MolWeight> (1,605)
894.10908

>  <Cat> (1,605)
S5403

>  <Name> (1,605)
Ombitasvir (ABT-267)

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
HCV Protease

>  <Form> (1,605)
free base

>  <CAS> (1,605)
1258226-87-7

>  <URL> (1,605)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,606)
3628

>  <Formula> (1,606)
C40H43N7O7S

>  <MolWeight> (1,606)
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>  <Cat> (1,606)
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>  <Name> (1,606)
Paritaprevir (ABT-450)

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
HCV Protease

>  <Form> (1,606)
free base

>  <CAS> (1,606)
1216941-48-8

>  <URL> (1,606)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/04192409502D

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    1.6257    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.3897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6979    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5999    7.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    0.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928    5.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    7.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    4.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3186    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4674    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    7.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  5 12  1  0  0  0  0
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  9 17  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 25 32  1  0  0  0  0
 27 29  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,607)
3630

>  <Formula> (1,607)
C30H32O9

>  <MolWeight> (1,607)
536.56968

>  <Cat> (1,607)
S3880

>  <Name> (1,607)
Schisantherin A

>  <Synonyms> (1,607)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (1,607)
NF-¦ÊB

>  <Form> (1,607)
free base

>  <CAS> (1,607)
58546-56-8

>  <URL> (1,607)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5035 6-AMinopenicillanic acid.cdx
csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3862    2.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    2.4310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9891    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    4.7048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    3.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    5.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,608)
3631

>  <Formula> (1,608)
C8H12N2O3S

>  <MolWeight> (1,608)
216.25748

>  <Cat> (1,608)
S5035

>  <Name> (1,608)
6-Aminopenicillanic acid

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Antibiotics

>  <Form> (1,608)
free base

>  <CAS> (1,608)
551-16-6

>  <URL> (1,608)
http://selleckchem.com/products/6-aminopenicillanic-acid.html

$$$$
S5037 Phenazine methosulfate.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.8217    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0341    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,609)
3632

>  <Formula> (1,609)
C14H14N2O4S

>  <MolWeight> (1,609)
306.33696

>  <Cat> (1,609)
S5037

>  <Name> (1,609)
Phenazine methosulfate

>  <Synonyms> (1,609)
N-Methylphenazonium methosulfate, 5-Methylphenazinium methyl sulfate

>  <Target> (1,609)
Others

>  <Form> (1,609)
methosulfate

>  <CAS> (1,609)
299-11-6

>  <URL> (1,609)
http://selleckchem.com/products/phenazine-methosulfate.html

$$$$
S5053 Imazalil.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8476    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0587    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    4.9179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    6.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,610)
3635

>  <Formula> (1,610)
C14H14Cl2N2O

>  <MolWeight> (1,610)
297.17976

>  <Cat> (1,610)
S5053

>  <Name> (1,610)
Imazalil

>  <Synonyms> (1,610)
Enilconazole, Chloramizole

>  <Target> (1,610)
Others

>  <Form> (1,610)
free base

>  <CAS> (1,610)
35554-44-0

>  <URL> (1,610)
http://selleckchem.com/products/imazalil.html

$$$$
S4890 Bifendate.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    9.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    9.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0529   12.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
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 11 20  2  0  0  0  0
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 12 22  1  0  0  0  0
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 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,611)
3639

>  <Formula> (1,611)
C20H18O10

>  <MolWeight> (1,611)
418.35092

>  <Cat> (1,611)
S4890

>  <Name> (1,611)
Bifendate

>  <Synonyms> (1,611)
N/A

>  <Target> (1,611)
Reverse Transcriptase

>  <Form> (1,611)
free base

>  <CAS> (1,611)
73536-69-3

>  <URL> (1,611)
http://selleckchem.com/products/bifendate.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,612)
3641

>  <Formula> (1,612)
C13H18N2O6

>  <MolWeight> (1,612)
298.29182

>  <Cat> (1,612)
S5060

>  <Name> (1,612)
Metadoxine

>  <Synonyms> (1,612)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (1,612)
5-HT Receptor

>  <Form> (1,612)
salt

>  <CAS> (1,612)
74536-44-0

>  <URL> (1,612)
http://selleckchem.com/products/metadoxine.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,613)
3643

>  <Formula> (1,613)
C9H14N4O3

>  <MolWeight> (1,613)
226.23246

>  <Cat> (1,613)
S5226

>  <Name> (1,613)
L-carnosine

>  <Synonyms> (1,613)
Karnozin

>  <Target> (1,613)
Others

>  <Form> (1,613)
free base

>  <CAS> (1,613)
305-84-0

>  <URL> (1,613)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5273 Canrenone.cdx
csChFnd80/04192409502D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,614)
3649

>  <Formula> (1,614)
C22H28O3

>  <MolWeight> (1,614)
340.45592

>  <Cat> (1,614)
S5273

>  <Name> (1,614)
Canrenone

>  <Synonyms> (1,614)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (1,614)
Mineralocorticoid Receptor

>  <Form> (1,614)
free base

>  <CAS> (1,614)
976-71-6

>  <URL> (1,614)
http://selleckchem.com/products/canrenone.html

$$$$
S5282 Lactitol monohydrate.cdx
csChFnd80/04192409502D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9118    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2780    0.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  8  1  1  0  0  0
M  END
>  <Mol_ID> (1,615)
3651

>  <Formula> (1,615)
C12H26O12

>  <MolWeight> (1,615)
362.32764

>  <Cat> (1,615)
S5282

>  <Name> (1,615)
Lactitol monohydrate

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
Others

>  <Form> (1,615)
hydrate

>  <CAS> (1,615)
81025-04-9

>  <URL> (1,615)
http://selleckchem.com/products/lactitol-monohydrate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/04192409502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,616)
3653

>  <Formula> (1,616)
C10H16N5O8P

>  <MolWeight> (1,616)
365.236501

>  <Cat> (1,616)
S5284

>  <Name> (1,616)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (1,616)
5'-Adenylic acid, 5'-AMP

>  <Target> (1,616)
AMPK

>  <Form> (1,616)
hydrate

>  <CAS> (1,616)
18422-05-4

>  <URL> (1,616)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,617)
3656

>  <Formula> (1,617)
C8H10NO6P

>  <MolWeight> (1,617)
247.141861

>  <Cat> (1,617)
S5311

>  <Name> (1,617)
Pyridoxal phosphate

>  <Synonyms> (1,617)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (1,617)
Vitamin

>  <Form> (1,617)
free base

>  <CAS> (1,617)
54-47-7

>  <URL> (1,617)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/04192409502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,618)
3657

>  <Formula> (1,618)
C13H8O4

>  <MolWeight> (1,618)
228.20022

>  <Cat> (1,618)
S5312

>  <Name> (1,618)
Urolithin A

>  <Synonyms> (1,618)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,618)
Mitophagy

>  <Form> (1,618)
free base

>  <CAS> (1,618)
1143-70-0

>  <URL> (1,618)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,619)
3658

>  <Formula> (1,619)
C15H9NO2

>  <MolWeight> (1,619)
235.23746

>  <Cat> (1,619)
S5315

>  <Name> (1,619)
PRT4165

>  <Synonyms> (1,619)
N/A

>  <Target> (1,619)
BMI-1,E3 Ligase 

>  <Form> (1,619)
free base

>  <CAS> (1,619)
31083-55-3

>  <URL> (1,619)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,620)
3659

>  <Formula> (1,620)
C26H27N3O5S

>  <MolWeight> (1,620)
493.57468

>  <Cat> (1,620)
S5402

>  <Name> (1,620)
Dasabuvir (ABT-333)

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
HCV Protease

>  <Form> (1,620)
free base

>  <CAS> (1,620)
1132935-63-7

>  <URL> (1,620)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5474 Dibenzoyl Thiamine.cdx
csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
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 10 14  2  0  0  0  0
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 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 25 29  2  0  0  0  0
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 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,621)
3664

>  <Formula> (1,621)
C26H26N4O4S

>  <MolWeight> (1,621)
490.57404

>  <Cat> (1,621)
S5474

>  <Name> (1,621)
Dibenzoyl Thiamine

>  <Synonyms> (1,621)
Bentiamine, O,S-Dibenzoylthiamine

>  <Target> (1,621)
Vitamin

>  <Form> (1,621)
free base

>  <CAS> (1,621)
299-88-7

>  <URL> (1,621)
http://selleckchem.com/products/dibenzoyl-thiamine.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,622)
3669

>  <Formula> (1,622)
C13H11N2NaO2

>  <MolWeight> (1,622)
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>  <Cat> (1,622)
S5252

>  <Name> (1,622)
Ozagrel sodium

>  <Synonyms> (1,622)
KCT-0809, Cataclot, Xanbo

>  <Target> (1,622)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (1,622)
sodium

>  <CAS> (1,622)
189224-26-8

>  <URL> (1,622)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5313 SC66.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,623)
3674

>  <Formula> (1,623)
C18H16N2O

>  <MolWeight> (1,623)
276.33244

>  <Cat> (1,623)
S5313

>  <Name> (1,623)
SC66

>  <Synonyms> (1,623)
N/A

>  <Target> (1,623)
Akt

>  <Form> (1,623)
free base

>  <CAS> (1,623)
871361-88-5

>  <URL> (1,623)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,624)
3675

>  <Formula> (1,624)
C15H24O2

>  <MolWeight> (1,624)
236.34986

>  <Cat> (1,624)
S5314

>  <Name> (1,624)
HTHQ (1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
ROS

>  <CAS> (1,624)
148081-72-5

>  <URL> (1,624)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
AZD1390.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,625)
3680

>  <Formula> (1,625)
C27H32FN5O2

>  <MolWeight> (1,625)
477.5736832

>  <Cat> (1,625)
S8680

>  <Name> (1,625)
AZD1390

>  <Synonyms> (1,625)
N/A

>  <Target> (1,625)
ATM/ATR

>  <Form> (1,625)
free base

>  <CAS> (1,625)
2089288-03-7

>  <URL> (1,625)
http://selleckchem.com/products/azd1390.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,626)
3683

>  <Formula> (1,626)
C26H33NO2

>  <MolWeight> (1,626)
391.54572

>  <Cat> (1,626)
S5233

>  <Name> (1,626)
Fenretinide (NSC 374551)

>  <Synonyms> (1,626)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,626)
Retinoid Receptor

>  <Form> (1,626)
free base

>  <CAS> (1,626)
65646-68-6

>  <URL> (1,626)
http://selleckchem.com/products/fenretinide.html

$$$$
S5250 Darunavir.cdx
csChFnd80/04192409502D

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 14  1  2  0  0  0  0
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 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
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 26  4  1  0  0  0  0
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 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
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 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 31 16  1  0  0  0  0
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 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
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 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,627)
3685

>  <Formula> (1,627)
C27H37N3O7S

>  <MolWeight> (1,627)
547.66358

>  <Cat> (1,627)
S5250

>  <Name> (1,627)
Darunavir

>  <Synonyms> (1,627)
TMC114,DRV

>  <Target> (1,627)
COVID-19,HIV Protease

>  <Form> (1,627)
free base

>  <CAS> (1,627)
206361-99-1

>  <URL> (1,627)
http://selleckchem.com/products/darunavir.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,628)
3688

>  <Formula> (1,628)
C23H26ClN

>  <MolWeight> (1,628)
351.91224

>  <Cat> (1,628)
S5279

>  <Name> (1,628)
Fendiline hydrochloride

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
Calcium Channel,Ras

>  <Form> (1,628)
hydrochloride

>  <CAS> (1,628)
13636-18-5

>  <URL> (1,628)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
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  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
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 10 15  1  0  0  0  0
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 13 16  2  0  0  0  0
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 15 18  1  0  0  0  0
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 17 20  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,629)
3690

>  <Formula> (1,629)
C21H21FN2O4S

>  <MolWeight> (1,629)
416.4658432

>  <Cat> (1,629)
S5286

>  <Name> (1,629)
Ramatroban

>  <Synonyms> (1,629)
BAY u 3405

>  <Target> (1,629)
Prostaglandin Receptor

>  <Form> (1,629)
free base

>  <CAS> (1,629)
116649-85-5

>  <URL> (1,629)
http://selleckchem.com/products/ramatroban.html

$$$$
S5338 L(-)-Sorbose.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6339    2.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8452    1.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4205    1.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6357    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
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  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,630)
3705

>  <Formula> (1,630)
C6H12O6

>  <MolWeight> (1,630)
180.15588

>  <Cat> (1,630)
S5338

>  <Name> (1,630)
L(-)-Sorbose

>  <Synonyms> (1,630)
L(-)-Sorbopyranose

>  <Target> (1,630)
Others

>  <Form> (1,630)
free base

>  <CAS> (1,630)
87-79-6

>  <URL> (1,630)
http://selleckchem.com/products/l-sorbose.html

$$$$
S5342 Dihydrojasmone.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1539    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0095    1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,631)
3708

>  <Formula> (1,631)
C11H18O

>  <MolWeight> (1,631)
166.26002

>  <Cat> (1,631)
S5342

>  <Name> (1,631)
Dihydrojasmone

>  <Synonyms> (1,631)
N/A

>  <Target> (1,631)
Others

>  <Form> (1,631)
free base

>  <CAS> (1,631)
1128-08-1

>  <URL> (1,631)
http://selleckchem.com/products/dihydrojasmone.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,632)
3709

>  <Formula> (1,632)
C8H8O4

>  <MolWeight> (1,632)
168.14672

>  <Cat> (1,632)
S5343

>  <Name> (1,632)
Vanillic acid

>  <Synonyms> (1,632)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (1,632)
NF-¦ÊB

>  <Form> (1,632)
free base

>  <CAS> (1,632)
121-34-6

>  <URL> (1,632)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5344 1,4-Diaminobutane dihydrochloride.cdx
csChFnd80/04192409502D

  8  5  0  0  0  0  0  0  0  0999 V2000
    8.6366    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0615    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,633)
3710

>  <Formula> (1,633)
C4H14Cl2N2

>  <MolWeight> (1,633)
161.07336

>  <Cat> (1,633)
S5344

>  <Name> (1,633)
1,4-Diaminobutane dihydrochloride

>  <Synonyms> (1,633)
Putrescine dihydrochloride, Tetramethylenediamine dihydrochloride, 1,4-Butanediamine dihydrochloride

>  <Target> (1,633)
Others

>  <Form> (1,633)
dihydrochloride

>  <CAS> (1,633)
333-93-7

>  <URL> (1,633)
http://selleckchem.com/products/1-4-diaminobutane-dihydrochloride.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,634)
3711

>  <Formula> (1,634)
C15H26O

>  <MolWeight> (1,634)
222.36634

>  <Cat> (1,634)
S5345

>  <Name> (1,634)
Nerolidol

>  <Synonyms> (1,634)
Peruviol

>  <Target> (1,634)
Parasite

>  <Form> (1,634)
free base

>  <CAS> (1,634)
7212-44-4

>  <URL> (1,634)
http://selleckchem.com/products/nerolidol.html

$$$$
S5346 2-Phenylethylamine hydrochloride.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4258    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    0.7105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,635)
3712

>  <Formula> (1,635)
C8H12ClN

>  <MolWeight> (1,635)
157.64058

>  <Cat> (1,635)
S5346

>  <Name> (1,635)
2-Phenylethylamine hydrochloride

>  <Synonyms> (1,635)
¦Â-Phenylethylamine hydrochloride, benzeneethanamine hydrochloride, ¦Â-aminoethylbenzene hydrochloride

>  <Target> (1,635)
Others

>  <Form> (1,635)
hydrochloride

>  <CAS> (1,635)
156-28-5

>  <URL> (1,635)
http://selleckchem.com/products/2-phenylethylamine-hydrochloride.html

$$$$
S5347 2-Phenylethylamine.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    6.0454    2.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,636)
3713

>  <Formula> (1,636)
C8H11N

>  <MolWeight> (1,636)
121.17964

>  <Cat> (1,636)
S5347

>  <Name> (1,636)
2-Phenylethylamine

>  <Synonyms> (1,636)
¦Â-Phenylethylamine, benzeneethanamine, ¦Â-aminoethylbenzene

>  <Target> (1,636)
Others

>  <Form> (1,636)
free base

>  <CAS> (1,636)
64-04-0

>  <URL> (1,636)
http://selleckchem.com/products/2-phenylethylamine.html

$$$$
S5436 2-Hydroxycaprylic acid.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
3717

>  <Formula> (1,637)
C8H16O3

>  <MolWeight> (1,637)
160.21084

>  <Cat> (1,637)
S5436

>  <Name> (1,637)
2-Hydroxycaprylic acid

>  <Synonyms> (1,637)
2-hydroxyoctanoic acid

>  <Target> (1,637)
Others

>  <Form> (1,637)
free base

>  <CAS> (1,637)
617-73-2

>  <URL> (1,637)
http://selleckchem.com/products/2-hydroxycaprylic-acid.html

$$$$
S5446 2-Chloro-1-(4-fluorobenzyl)benzimidazole.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4885    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    5.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    4.3561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    0.7617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
3719

>  <Formula> (1,638)
C14H10ClFN2

>  <MolWeight> (1,638)
260.6940032

>  <Cat> (1,638)
S5446

>  <Name> (1,638)
2-Chloro-1-(4-fluorobenzyl)benzimidazole

>  <Synonyms> (1,638)
N/A

>  <Target> (1,638)
Aldose Reductase

>  <Form> (1,638)
free base

>  <CAS> (1,638)
84946-20-3

>  <URL> (1,638)
http://selleckchem.com/products/2-chloro-1-4-fluorobenzyl-benzimidazole.html

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2184    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
3721

>  <Formula> (1,639)
C8H9NO2

>  <MolWeight> (1,639)
151.16256

>  <Cat> (1,639)
S5449

>  <Name> (1,639)
3-Methoxybenzamide

>  <Synonyms> (1,639)
3-MBA

>  <Target> (1,639)
Transferase

>  <Form> (1,639)
free base

>  <CAS> (1,639)
5813-86-5

>  <URL> (1,639)
http://selleckchem.com/products/3-methoxybenzamide.html

$$$$
S5520 Phenidone.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2221    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,640)
3729

>  <Formula> (1,640)
C9H10N2O

>  <MolWeight> (1,640)
162.1885

>  <Cat> (1,640)
S5520

>  <Name> (1,640)
Phenidone

>  <Synonyms> (1,640)
1-phenyl-3-pyrazolidinone

>  <Target> (1,640)
COX,Lipoxygenase

>  <Form> (1,640)
free base

>  <CAS> (1,640)
92-43-3

>  <URL> (1,640)
http://selleckchem.com/products/phenidone.html

$$$$
bpV (HOpic).cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,641)
3731

>  <Formula> (1,641)
C6H4K2NO8V

>  <MolWeight> (1,641)
347.23596

>  <Cat> (1,641)
S8651

>  <Name> (1,641)
bpV (HOpic)

>  <Synonyms> (1,641)
Bisperoxovanadium (HOpic)

>  <Target> (1,641)
PTEN

>  <Form> (1,641)
potassium

>  <CAS> (1,641)
722494-26-0

>  <URL> (1,641)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,642)
3737

>  <Formula> (1,642)
C6H5ClN2O4S

>  <MolWeight> (1,642)
236.6329

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S8728

>  <Name> (1,642)
PK11000

>  <Synonyms> (1,642)
N/A

>  <Target> (1,642)
p53

>  <Form> (1,642)
free base

>  <CAS> (1,642)
38275-34-2

>  <URL> (1,642)
https://www.selleckchem.com/products/pk11000.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,643)
3739

>  <Formula> (1,643)
C21H28O2

>  <MolWeight> (1,643)
312.44582

>  <Cat> (1,643)
S3792

>  <Name> (1,643)
Guggulsterone E&Z

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
FXR

>  <Form> (1,643)
free base

>  <CAS> (1,643)
95975-55-6

>  <URL> (1,643)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3805 Stevioside.cdx
csChFnd80/04192409502D

 58 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,644)
3740

>  <Formula> (1,644)
C38H60O18

>  <MolWeight> (1,644)
804.8722

>  <Cat> (1,644)
S3805

>  <Name> (1,644)
Stevioside

>  <Synonyms> (1,644)
N/A

>  <Target> (1,644)
Others

>  <Form> (1,644)
free base

>  <CAS> (1,644)
57817-89-7

>  <URL> (1,644)
http://selleckchem.com/products/stevioside.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,645)
3746

>  <Formula> (1,645)
C20H27NaO5S

>  <MolWeight> (1,645)
402.48015

>  <Cat> (1,645)
S4853

>  <Name> (1,645)
Ecabet sodium

>  <Synonyms> (1,645)
TA-2711, TA-2711E

>  <Target> (1,645)
ROS

>  <Form> (1,645)
sodium salt

>  <CAS> (1,645)
86408-72-2

>  <URL> (1,645)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S5069 Dabrafenib Mesylate.cdx
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M  END
>  <Mol_ID> (1,646)
3752

>  <Formula> (1,646)
C24H24F3N5O5S3

>  <MolWeight> (1,646)
615.6680696

>  <Cat> (1,646)
S5069

>  <Name> (1,646)
Dabrafenib Mesylate

>  <Synonyms> (1,646)
GSK2118436 Mesylate

>  <Target> (1,646)
Raf

>  <Form> (1,646)
mesylate

>  <CAS> (1,646)
1195768-06-9

>  <URL> (1,646)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,647)
3754

>  <Formula> (1,647)
C3H8NO6P

>  <MolWeight> (1,647)
185.072481

>  <Cat> (1,647)
S5137

>  <Name> (1,647)
O-Phospho-L-serine

>  <Synonyms> (1,647)
Dexfosfoserine

>  <Target> (1,647)
GluR

>  <Form> (1,647)
free base

>  <CAS> (1,647)
407-41-0

>  <URL> (1,647)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,648)
3758

>  <Formula> (1,648)
C14H10F3NO5

>  <MolWeight> (1,648)
329.2281096

>  <Cat> (1,648)
S5325

>  <Name> (1,648)
Nitisinone

>  <Synonyms> (1,648)
NTBC, Nitisone, SC0735

>  <Target> (1,648)
Others

>  <Form> (1,648)
free base

>  <CAS> (1,648)
104206-65-7

>  <URL> (1,648)
http://selleckchem.com/products/nitisinone.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,649)
3760

>  <Formula> (1,649)
C15H11ClFN3O2

>  <MolWeight> (1,649)
319.7181432

>  <Cat> (1,649)
S5329

>  <Name> (1,649)
FAAH-IN-2

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
FAAH

>  <Form> (1,649)
free base

>  <CAS> (1,649)
184475-71-6

>  <URL> (1,649)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5155 Raffinose.cdx
csChFnd80/04192409502D

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    3.2152    8.8992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3247   10.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3126    7.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6602    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,650)
3764

>  <Formula> (1,650)
C18H32O16

>  <MolWeight> (1,650)
504.43708

>  <Cat> (1,650)
S5155

>  <Name> (1,650)
Raffinose

>  <Synonyms> (1,650)
Melitose, Melitriose

>  <Target> (1,650)
Others

>  <Form> (1,650)
free base

>  <CAS> (1,650)
512-69-6

>  <URL> (1,650)
http://selleckchem.com/products/raffinose.html

$$$$
S5156 4-Methoxysalicylaldehyde.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2241    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,651)
3765

>  <Formula> (1,651)
C8H8O3

>  <MolWeight> (1,651)
152.14732

>  <Cat> (1,651)
S5156

>  <Name> (1,651)
4-Methoxysalicylaldehyde

>  <Synonyms> (1,651)
2-Hydroxy-4-methoxybenzaldehyde

>  <Target> (1,651)
Others

>  <Form> (1,651)
free base

>  <CAS> (1,651)
673-22-3

>  <URL> (1,651)
http://selleckchem.com/products/4-methoxysalicylaldehyde.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/04192409502D

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    2.1260    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    2.8382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  6  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,652)
3773

>  <Formula> (1,652)
C14H18O3

>  <MolWeight> (1,652)
234.29092

>  <Cat> (1,652)
S5266

>  <Name> (1,652)
Stiripentol

>  <Synonyms> (1,652)
BCX2600

>  <Target> (1,652)
P450 (e.g. CYP17)

>  <CAS> (1,652)
49763-96-4

>  <URL> (1,652)
http://selleckchem.com/products/stiripentol.html

$$$$
S5362 Citicholine.cdx
csChFnd80/04192409502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8356    3.9789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1228    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    5.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4111    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    4.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3469    5.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0334    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8093    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5446    4.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3596    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,653)
3779

>  <Formula> (1,653)
C14H26N4O11P2

>  <MolWeight> (1,653)
488.323962

>  <Cat> (1,653)
S5362

>  <Name> (1,653)
Citicoline

>  <Synonyms> (1,653)
CDP-choline, cytidine 5'-diphosphocholine

>  <Target> (1,653)
Others

>  <Form> (1,653)
inner salt

>  <CAS> (1,653)
987-78-0

>  <URL> (1,653)
https://www.selleckchem.com/products/citicoline.html

$$$$
S5367 Ethyl Oleate.cdx
csChFnd80/04192409502D

 22 21  0  0  0  0  0  0  0  0999 V2000
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  7 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,654)
3783

>  <Formula> (1,654)
C20H38O2

>  <MolWeight> (1,654)
310.51452

>  <Cat> (1,654)
S5367

>  <Name> (1,654)
Ethyl Oleate

>  <Synonyms> (1,654)
Oleic acid ethyl ester

>  <Target> (1,654)
Others

>  <Form> (1,654)
free base

>  <CAS> (1,654)
111-62-6

>  <URL> (1,654)
http://selleckchem.com/products/ethyl-oleate.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337    3.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,655)
3785

>  <Formula> (1,655)
C9H14N3O8P

>  <MolWeight> (1,655)
323.196521

>  <Cat> (1,655)
S5374

>  <Name> (1,655)
5'-Cytidylic acid

>  <Synonyms> (1,655)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (1,655)
DNA/RNA Synthesis

>  <Form> (1,655)
free base

>  <CAS> (1,655)
63-37-6

>  <URL> (1,655)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5376 Decyl aldehyde.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
3787

>  <Formula> (1,656)
C10H20O

>  <MolWeight> (1,656)
156.2652

>  <Cat> (1,656)
S5376

>  <Name> (1,656)
Decyl aldehyde

>  <Synonyms> (1,656)
Decanal, Capraldehyde, Decanaldehyde

>  <Target> (1,656)
Others

>  <Form> (1,656)
free base

>  <CAS> (1,656)
112-31-2

>  <URL> (1,656)
http://selleckchem.com/products/decyl-aldehyde.html

$$$$
S5379 Fenchyl Alcohol.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.6570    2.0655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9981    1.3444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8074    4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.6564    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4331    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
3790

>  <Formula> (1,657)
C10H18O

>  <MolWeight> (1,657)
154.24932

>  <Cat> (1,657)
S5379

>  <Name> (1,657)
Fenchyl Alcohol

>  <Synonyms> (1,657)
N/A

>  <Target> (1,657)
Others

>  <Form> (1,657)
free base

>  <CAS> (1,657)
1632-73-1

>  <URL> (1,657)
http://selleckchem.com/products/fenchyl-alcohol.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,658)
3791

>  <Formula> (1,658)
C15H10O3

>  <MolWeight> (1,658)
238.2381

>  <Cat> (1,658)
S5380

>  <Name> (1,658)
7-Hydroxyflavone

>  <Synonyms> (1,658)
N/A

>  <Target> (1,658)
P450 (e.g. CYP17)

>  <Form> (1,658)
free base

>  <CAS> (1,658)
6665-86-7

>  <URL> (1,658)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5381 Behenic Acid.cdx
csChFnd80/04192409502D

 24 23  0  0  0  0  0  0  0  0999 V2000
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,659)
3792

>  <Formula> (1,659)
C22H44O2

>  <MolWeight> (1,659)
340.58356

>  <Cat> (1,659)
S5381

>  <Name> (1,659)
Behenic Acid

>  <Synonyms> (1,659)
docosanoic acid

>  <Target> (1,659)
Others

>  <Form> (1,659)
free base

>  <CAS> (1,659)
112-85-6

>  <URL> (1,659)
http://selleckchem.com/products/behenic-acid.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/04192409502D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,660)
3793

>  <Formula> (1,660)
C22H42O2

>  <MolWeight> (1,660)
338.56768

>  <Cat> (1,660)
S5383

>  <Name> (1,660)
Erucic acid

>  <Synonyms> (1,660)
cis-13-docosenoic acid

>  <Target> (1,660)
PI3K

>  <Form> (1,660)
free base

>  <CAS> (1,660)
112-86-7

>  <URL> (1,660)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/04192409502D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
3794

>  <Formula> (1,661)
C9H12N2Na3O15P3

>  <MolWeight> (1,661)
550.086573

>  <Cat> (1,661)
S5384

>  <Name> (1,661)
UTP Trisodium Salt

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
DNA/RNA Synthesis

>  <Form> (1,661)
Trisodium salt

>  <CAS> (1,661)
19817-92-6

>  <URL> (1,661)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
Tegaserod maleate.cdx
csChFnd80/04192409502D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1726    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,662)
3796

>  <Formula> (1,662)
C20H27N5O5

>  <MolWeight> (1,662)
417.45888

>  <Cat> (1,662)
S5401

>  <Name> (1,662)
Tegaserod Maleate

>  <Synonyms> (1,662)
HTF-919

>  <Target> (1,662)
5-HT Receptor

>  <Form> (1,662)
maleate

>  <CAS> (1,662)
189188-57-6

>  <URL> (1,662)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5409 Chelidamic acid hydrate.cdx
csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4244    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.3745    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
A   14
xH2O
M  END
>  <Mol_ID> (1,663)
3798

>  <Formula> (1,663)
C7H5NO5R

>  <MolWeight> (1,663)
183.1183

>  <Cat> (1,663)
S5409

>  <Name> (1,663)
Chelidamic acid hydrate

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
Decarboxylase

>  <Form> (1,663)
hydrate

>  <CAS> (1,663)
138-60-3

>  <URL> (1,663)
http://selleckchem.com/products/chelidamic-acid-hydrate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,664)
3800

>  <Formula> (1,664)
C10H18O

>  <MolWeight> (1,664)
154.24932

>  <Cat> (1,664)
S5419

>  <Name> (1,664)
1,4-Cineole

>  <Synonyms> (1,664)
Isocineole

>  <Target> (1,664)
TRP Channel

>  <Form> (1,664)
free base

>  <CAS> (1,664)
470-67-7

>  <URL> (1,664)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,665)
3804

>  <Formula> (1,665)
C8H8O3

>  <MolWeight> (1,665)
152.14732

>  <Cat> (1,665)
S5425

>  <Name> (1,665)
Phenylglyoxal hydrate

>  <Synonyms> (1,665)
1-Phenylethanedione hydrate

>  <Target> (1,665)
Dehydrogenase

>  <Form> (1,665)
free base

>  <CAS> (1,665)
1075-06-5

>  <URL> (1,665)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,666)
3805

>  <Formula> (1,666)
C3H3BrO3

>  <MolWeight> (1,666)
166.95812

>  <Cat> (1,666)
S5426

>  <Name> (1,666)
Bromopyruvic acid

>  <Synonyms> (1,666)
3-Bromopyruvic acid, 3-Bromopyruvate, Bromopyruvic acid, Hexokinase II Inhibitor II, 3-BP

>  <Target> (1,666)
Carbohydrate Metabolism

>  <Form> (1,666)
free base

>  <CAS> (1,666)
1113-59-3

>  <URL> (1,666)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,667)
3808

>  <Formula> (1,667)
C15H25NO3

>  <MolWeight> (1,667)
267.3639

>  <Cat> (1,667)
S5430

>  <Name> (1,667)
Metoprolol

>  <Synonyms> (1,667)
N/A

>  <Target> (1,667)
Adrenergic Receptor

>  <Form> (1,667)
free base

>  <CAS> (1,667)
51384-51-1

>  <URL> (1,667)
http://selleckchem.com/products/metoprolol.html

$$$$
S5431 L-Homoarginine hydrochloride.cdx
csChFnd80/04192409502D

 14 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,668)
3809

>  <Formula> (1,668)
C7H17ClN4O2

>  <MolWeight> (1,668)
224.68848

>  <Cat> (1,668)
S5431

>  <Name> (1,668)
L-Homoarginine hydrochloride

>  <Synonyms> (1,668)
N/A

>  <Target> (1,668)
phosphatase

>  <Form> (1,668)
hydrochloride

>  <CAS> (1,668)
1483-01-8

>  <URL> (1,668)
http://selleckchem.com/products/l-homoarginine-hydrochloride.html

$$$$
S5437 4,4'-DDE.cdx
csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8625    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7208    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,669)
3814

>  <Formula> (1,669)
C14H8Cl4

>  <MolWeight> (1,669)
318.02532

>  <Cat> (1,669)
S5437

>  <Name> (1,669)
4,4'-DDE

>  <Synonyms> (1,669)
p,p'-DDE; Dichlorodiphenyldichloroethylene; p,p'-dichlorodiphenyldichloroethylene

>  <Target> (1,669)
Androgen Receptor

>  <Form> (1,669)
free base

>  <CAS> (1,669)
72-55-9

>  <URL> (1,669)
http://selleckchem.com/products/4-4-dde.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,670)
3817

>  <Formula> (1,670)
C20H19NO8S

>  <MolWeight> (1,670)
433.43176

>  <Cat> (1,670)
S5440

>  <Name> (1,670)
Berberine Sulfate

>  <Synonyms> (1,670)
Umbellatine Sulfate

>  <Target> (1,670)
Bacterial

>  <Form> (1,670)
sulfate

>  <CAS> (1,670)
633-66-9

>  <URL> (1,670)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5441 1-Naphthyl phosphate potassium salt.cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    4.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    4.9457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.0986    6.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    3.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    5.6610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1797    5.6701    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,671)
3818

>  <Formula> (1,671)
C10H8KO4P

>  <MolWeight> (1,671)
262.240181

>  <Cat> (1,671)
S5441

>  <Name> (1,671)
1-Naphthyl phosphate potassium salt

>  <Synonyms> (1,671)
¦Á-Naphthyl acid phosphate monopotassium salt

>  <Target> (1,671)
phosphatase

>  <Form> (1,671)
potassium salt

>  <CAS> (1,671)
100929-85-9

>  <URL> (1,671)
http://selleckchem.com/products/1-naphthyl-phosphate-potassium-salt.html

$$$$
S5444 4-Bromo-3-hydroxybenzoic acid.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2108    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3944    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    5.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,672)
3819

>  <Formula> (1,672)
C7H5BrO3

>  <MolWeight> (1,672)
217.0168

>  <Cat> (1,672)
S5444

>  <Name> (1,672)
4-Bromo-3-hydroxybenzoic acid

>  <Synonyms> (1,672)
N/A

>  <Target> (1,672)
Decarboxylase

>  <Form> (1,672)
free base

>  <CAS> (1,672)
14348-38-0

>  <URL> (1,672)
http://selleckchem.com/products/4-bromo-3-hydroxybenzoic-acid.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/04192409502D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,673)
3822

>  <Formula> (1,673)
C20H14ClNO4

>  <MolWeight> (1,673)
367.78246

>  <Cat> (1,673)
S5452

>  <Name> (1,673)
Sanguinarine chloride

>  <Synonyms> (1,673)
N/A

>  <Target> (1,673)
phosphatase,ROS

>  <Form> (1,673)
chloride

>  <CAS> (1,673)
5578-73-4

>  <URL> (1,673)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/04192409502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,674)
3826

>  <Formula> (1,674)
C20H20O4

>  <MolWeight> (1,674)
324.3704

>  <Cat> (1,674)
S5456

>  <Name> (1,674)
Isobavachalcone

>  <Synonyms> (1,674)
Corylifolinin

>  <Target> (1,674)
Bacterial

>  <Form> (1,674)
free base

>  <CAS> (1,674)
20784-50-3

>  <URL> (1,674)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5459 Aucubin.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 11  5  1  1  0  0  0
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M  END
>  <Mol_ID> (1,675)
3829

>  <Formula> (1,675)
C15H22O9

>  <MolWeight> (1,675)
346.32978

>  <Cat> (1,675)
S5459

>  <Name> (1,675)
Aucubin

>  <Synonyms> (1,675)
Rhinanthin

>  <Target> (1,675)
Immunology & Inflammation related

>  <Form> (1,675)
free base

>  <CAS> (1,675)
479-98-1

>  <URL> (1,675)
http://selleckchem.com/products/aucubin.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 11  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,676)
3834

>  <Formula> (1,676)
C20H16O5

>  <MolWeight> (1,676)
336.33804

>  <Cat> (1,676)
S5464

>  <Name> (1,676)
Psoralidin

>  <Synonyms> (1,676)
N/A

>  <Target> (1,676)
Estrogen/progestogen Receptor

>  <Form> (1,676)
free base

>  <CAS> (1,676)
18642-23-4

>  <URL> (1,676)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,677)
3835

>  <Formula> (1,677)
C17H26O11

>  <MolWeight> (1,677)
406.38174

>  <Cat> (1,677)
S5465

>  <Name> (1,677)
Morroniside

>  <Synonyms> (1,677)
N/A

>  <Target> (1,677)
MMP,Pyroptosis

>  <Form> (1,677)
free base

>  <CAS> (1,677)
25406-64-8

>  <URL> (1,677)
http://selleckchem.com/products/morroniside.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/04192409502D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,678)
3837

>  <Formula> (1,678)
C27H30O15

>  <MolWeight> (1,678)
594.5181

>  <Cat> (1,678)
S5468

>  <Name> (1,678)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (1,678)
Kaempferol 3-neohesperidoside

>  <Target> (1,678)
Others

>  <Form> (1,678)
salt

>  <CAS> (1,678)
40437-72-7

>  <URL> (1,678)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5471 Monotropein.cdx
csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0831    4.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,679)
3839

>  <Formula> (1,679)
C16H22O11

>  <MolWeight> (1,679)
390.33928

>  <Cat> (1,679)
S5471

>  <Name> (1,679)
Monotropein

>  <Synonyms> (1,679)
N/A

>  <Target> (1,679)
Immunology & Inflammation related

>  <Form> (1,679)
free base

>  <CAS> (1,679)
5945-50-6

>  <URL> (1,679)
http://selleckchem.com/products/monotropein.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  6  3  1  0  0  0  0
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 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
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 14  6  1  0  0  0  0
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 16  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,680)
3844

>  <Formula> (1,680)
C22H29FO4

>  <MolWeight> (1,680)
376.4616632

>  <Cat> (1,680)
S5486

>  <Name> (1,680)
Fluorometholone

>  <Synonyms> (1,680)
Oxylone

>  <Target> (1,680)
Glucocorticoid Receptor

>  <Form> (1,680)
free base

>  <CAS> (1,680)
426-13-1

>  <URL> (1,680)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5496 Guanethidine Monosulfate.cdx
csChFnd80/04192409502D

 19 18  0  0  0  0  0  0  0  0999 V2000
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   14.5603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8728    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,681)
3845

>  <Formula> (1,681)
C10H24N4O4S

>  <MolWeight> (1,681)
296.38696

>  <Cat> (1,681)
S5496

>  <Name> (1,681)
Guanethidine Monosulfate

>  <Synonyms> (1,681)
N/A

>  <Target> (1,681)
Adrenergic Receptor

>  <Form> (1,681)
sulfate

>  <CAS> (1,681)
645-43-2

>  <URL> (1,681)
http://selleckchem.com/products/guanethidine-monosulfate.html

$$$$
S5512 Juglone.cdx
csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,682)
3848

>  <Formula> (1,682)
C10H6O3

>  <MolWeight> (1,682)
174.15284

>  <Cat> (1,682)
S5512

>  <Name> (1,682)
Juglone

>  <Synonyms> (1,682)
Regianin, 5-Hydroxy-1,4-naphthoquinone

>  <Target> (1,682)
Fungal

>  <Form> (1,682)
free base

>  <CAS> (1,682)
481-39-0

>  <URL> (1,682)
http://selleckchem.com/products/juglone.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
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 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,683)
3850

>  <Formula> (1,683)
C14H8O9

>  <MolWeight> (1,683)
320.20792

>  <Cat> (1,683)
S5516

>  <Name> (1,683)
Ellagic Acid hydrate

>  <Synonyms> (1,683)
N/A

>  <Target> (1,683)
Casein Kinase

>  <Form> (1,683)
monohydrate

>  <CAS> (1,683)
314041-08-2

>  <URL> (1,683)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5518 D-Glucose 6-phosphate disodium salt.cdx
csChFnd80/04192409502D

 18 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3995    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   11.7657    0.8327    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,684)
3852

>  <Formula> (1,684)
C6H11Na2O9P

>  <MolWeight> (1,684)
304.099441

>  <Cat> (1,684)
S5518

>  <Name> (1,684)
D-Glucose 6-phosphate disodium salt

>  <Synonyms> (1,684)
N/A

>  <Target> (1,684)
Others

>  <Form> (1,684)
disodium salt

>  <CAS> (1,684)
3671-99-6

>  <URL> (1,684)
http://selleckchem.com/products/d-glucose-6-phosphate-disodium-salt.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/04192409502D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,685)
3856

>  <Formula> (1,685)
C10H30Cl4N4

>  <MolWeight> (1,685)
348.184

>  <Cat> (1,685)
S5524

>  <Name> (1,685)
Spermine Tetrahydrochloride

>  <Synonyms> (1,685)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (1,685)
Others

>  <Form> (1,685)
tetrahydrochloride

>  <CAS> (1,685)
306-67-2

>  <URL> (1,685)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5525 SodiuM Metatungstate.cdx
csChFnd80/04192409502D

 58 39  0  0  0  0  0  0  0  0999 V2000
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   14.6140    6.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    8.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3278    6.7929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5040    5.4229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8490    9.1863    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172   10.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    9.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    8.0590    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2451    9.3683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.0839    8.0386    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4542    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.9447    3.3396    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 21  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  2  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
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 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
M  END
>  <Mol_ID> (1,686)
3857

>  <Formula> (1,686)
H2Na6O40W12

>  <MolWeight> (1,686)
2986.0105

>  <Cat> (1,686)
S5525

>  <Name> (1,686)
SodiuM Metatungstate

>  <Synonyms> (1,686)
Sodium Polytungstate

>  <Target> (1,686)
CD markers

>  <Form> (1,686)
salt

>  <CAS> (1,686)
12141-67-2

>  <URL> (1,686)
http://selleckchem.com/products/sodium-metatungstate.html

$$$$
S5529 Galangin.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,687)
3860

>  <Formula> (1,687)
C15H10O5

>  <MolWeight> (1,687)
270.2369

>  <Cat> (1,687)
S5529

>  <Name> (1,687)
Galangin

>  <Synonyms> (1,687)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (1,687)
P450 (e.g. CYP17)

>  <Form> (1,687)
free base

>  <CAS> (1,687)
548-83-4

>  <URL> (1,687)
http://selleckchem.com/products/galangin.html

$$$$
S5530 Geraniol.cdx
csChFnd80/04192409502D

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M  END
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3861

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C10H18O

>  <MolWeight> (1,688)
154.24932

>  <Cat> (1,688)
S5530

>  <Name> (1,688)
Geraniol

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
Others

>  <Form> (1,688)
free base

>  <CAS> (1,688)
106-24-1

>  <URL> (1,688)
http://selleckchem.com/products/geraniol.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,689)
3865

>  <Formula> (1,689)
C5H10O5

>  <MolWeight> (1,689)
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S5544

>  <Name> (1,689)
D-Ribose

>  <Synonyms> (1,689)
N/A

>  <Target> (1,689)
Others

>  <Form> (1,689)
free base

>  <CAS> (1,689)
50-69-1

>  <URL> (1,689)
http://selleckchem.com/products/d-ribose.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,690)
3866

>  <Formula> (1,690)
C3H7NO3

>  <MolWeight> (1,690)
105.09258

>  <Cat> (1,690)
S5545

>  <Name> (1,690)
DL-Serine

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
PKM

>  <CAS> (1,690)
302-84-1

>  <URL> (1,690)
http://selleckchem.com/products/dl-serine.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/04192409502D

 20 20  0  0  0  0  0  0  0  0999 V2000
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   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,691)
3869

>  <Formula> (1,691)
C17H26O3

>  <MolWeight> (1,691)
278.38654

>  <Cat> (1,691)
S5551

>  <Name> (1,691)
6-Paradol

>  <Synonyms> (1,691)
N/A

>  <Target> (1,691)
COX

>  <Form> (1,691)
free base

>  <CAS> (1,691)
27113-22-0

>  <URL> (1,691)
http://selleckchem.com/products/6-paradol.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/04192409502D

 31 28  0  0  0  0  0  0  0  0999 V2000
    5.3990    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1886    2.5838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5962    4.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8462    2.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8202    0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,692)
3874

>  <Formula> (1,692)
C15H38N2O9S

>  <MolWeight> (1,692)
422.53522

>  <Cat> (1,692)
S5556

>  <Name> (1,692)
(-)-Sparteine Sulfate

>  <Synonyms> (1,692)
N/A

>  <Target> (1,692)
Sodium Channel

>  <Form> (1,692)
sulfate pentahydrate

>  <CAS> (1,692)
6160-12-9

>  <URL> (1,692)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/04192409502D

 16 14  0  0  0  0  0  0  0  0999 V2000
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   10.8458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,693)
3876

>  <Formula> (1,693)
C9H16NNaO5

>  <MolWeight> (1,693)
241.21681

>  <Cat> (1,693)
S5558

>  <Name> (1,693)
D-Pantothenate Sodium

>  <Synonyms> (1,693)
N/A

>  <Target> (1,693)
Vitamin

>  <Form> (1,693)
sodium salt

>  <CAS> (1,693)
867-81-2

>  <URL> (1,693)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/04192409502D

 34 34  0  0  0  0  0  0  0  0999 V2000
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    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0  0  0  0
  4 10  1  6  0  0  0
 22 23  1  0  0  0  0
  1  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,694)
3878

>  <Formula> (1,694)
C24H35ClO9

>  <MolWeight> (1,694)
502.9823

>  <Cat> (1,694)
S5566

>  <Name> (1,694)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (1,694)
N/A

>  <Target> (1,694)
SGLT

>  <Form> (1,694)
monohydrate

>  <CAS> (1,694)
960404-48-2

>  <URL> (1,694)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5570 Arachidic acid.cdx
csChFnd80/04192409502D

 22 21  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,695)
3880

>  <Formula> (1,695)
C20H40O2

>  <MolWeight> (1,695)
312.5304

>  <Cat> (1,695)
S5570

>  <Name> (1,695)
Arachidic acid

>  <Synonyms> (1,695)
eicosanoic acid, Icosanoic Acid

>  <Target> (1,695)
Others

>  <Form> (1,695)
free base

>  <CAS> (1,695)
506-30-9

>  <URL> (1,695)
http://selleckchem.com/products/arachidic-acid.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,696)
3881

>  <Formula> (1,696)
C4H8N2O3

>  <MolWeight> (1,696)
132.11792

>  <Cat> (1,696)
S5571

>  <Name> (1,696)
L-Asparagine

>  <Synonyms> (1,696)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (1,696)
Others

>  <Form> (1,696)
free base

>  <CAS> (1,696)
70-47-3

>  <URL> (1,696)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5574 Benzaldehyde.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,697)
3884

>  <Formula> (1,697)
C7H6O

>  <MolWeight> (1,697)
106.12194

>  <Cat> (1,697)
S5574

>  <Name> (1,697)
Benzoic aldehyde

>  <Synonyms> (1,697)
Benzenecarboxaldehyde, Phenylmethanal, Benzoic aldehyde

>  <Target> (1,697)
Others

>  <Form> (1,697)
free base

>  <CAS> (1,697)
100-52-7

>  <URL> (1,697)
http://selleckchem.com/products/benzaldehyde.html

$$$$
S5576 Benzyl acetate.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4353    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    4.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,698)
3886

>  <Formula> (1,698)
C9H10O2

>  <MolWeight> (1,698)
150.1745

>  <Cat> (1,698)
S5576

>  <Name> (1,698)
Benzyl acetate

>  <Synonyms> (1,698)
Acetic acid benzyl ester, Benzyl ethanoate, Phenylmethyl acetate

>  <Target> (1,698)
Others

>  <Form> (1,698)
free base

>  <CAS> (1,698)
140-11-4

>  <URL> (1,698)
http://selleckchem.com/products/benzyl-acetate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,699)
3887

>  <Formula> (1,699)
C7H4O6

>  <MolWeight> (1,699)
184.10306

>  <Cat> (1,699)
S5579

>  <Name> (1,699)
Chelidonic acid

>  <Synonyms> (1,699)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (1,699)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (1,699)
free base

>  <CAS> (1,699)
99-32-1

>  <URL> (1,699)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (1,700)
3889

>  <Formula> (1,700)
C9H14ClN3O5

>  <MolWeight> (1,700)
279.67756

>  <Cat> (1,700)
S5582

>  <Name> (1,700)
Cytarabine hydrochloride

>  <Synonyms> (1,700)
N/A

>  <Target> (1,700)
DNA/RNA Synthesis

>  <Form> (1,700)
hydrochloride

>  <CAS> (1,700)
69-74-9

>  <URL> (1,700)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5583 Cinnamyl acetate.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2713    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7160    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,701)
3890

>  <Formula> (1,701)
C11H12O2

>  <MolWeight> (1,701)
176.21178

>  <Cat> (1,701)
S5583

>  <Name> (1,701)
Cinnamyl acetate

>  <Synonyms> (1,701)
3-Phenylallyl acetate

>  <Target> (1,701)
Others

>  <Form> (1,701)
free base

>  <CAS> (1,701)
103-54-8

>  <URL> (1,701)
http://selleckchem.com/products/cinnamyl-acetate.html

$$$$
S5584 Citronellol.cdx
csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,702)
3891

>  <Formula> (1,702)
C10H20O

>  <MolWeight> (1,702)
156.2652

>  <Cat> (1,702)
S5584

>  <Name> (1,702)
Citronellol

>  <Synonyms> (1,702)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (1,702)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (1,702)
free base

>  <CAS> (1,702)
106-22-9

>  <URL> (1,702)
http://selleckchem.com/products/citronellol.html

$$$$
S5585 Citronellal.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,703)
3892

>  <Formula> (1,703)
C10H18O

>  <MolWeight> (1,703)
154.24932

>  <Cat> (1,703)
S5585

>  <Name> (1,703)
Citronellal

>  <Synonyms> (1,703)
Rhodinal; 2,3-Dihydrocitral

>  <Target> (1,703)
Others

>  <Form> (1,703)
free base

>  <CAS> (1,703)
106-23-0

>  <URL> (1,703)
https://www.selleckchem.com/products/citronellal-rhodinal.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4074    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,704)
3893

>  <Formula> (1,704)
C9H8O3

>  <MolWeight> (1,704)
164.15802

>  <Cat> (1,704)
S5586

>  <Name> (1,704)
3-Hydroxycinnamic acid

>  <Synonyms> (1,704)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (1,704)
Others

>  <Form> (1,704)
free base

>  <CAS> (1,704)
14755-02-3

>  <URL> (1,704)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$
S5588 Creatine.cdx
csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,705)
3894

>  <Formula> (1,705)
C4H9N3O2

>  <MolWeight> (1,705)
131.13316

>  <Cat> (1,705)
S5588

>  <Name> (1,705)
Creatine

>  <Synonyms> (1,705)
Methylguanidoacetic acid

>  <Target> (1,705)
IFN,JAK

>  <Form> (1,705)
free base

>  <CAS> (1,705)
57-00-1

>  <URL> (1,705)
http://selleckchem.com/products/creatine.html

$$$$
S5595 3-Carene.cdx
csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,706)
3896

>  <Formula> (1,706)
C10H16

>  <MolWeight> (1,706)
136.23404

>  <Cat> (1,706)
S5595

>  <Name> (1,706)
3-Carene

>  <Synonyms> (1,706)
Carene, Delta-3-Carene

>  <Target> (1,706)
COX,phosphatase

>  <Form> (1,706)
free base

>  <CAS> (1,706)
13466-78-9

>  <URL> (1,706)
http://selleckchem.com/products/3-carene.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,707)
3897

>  <Formula> (1,707)
C10H16

>  <MolWeight> (1,707)
136.23404

>  <Cat> (1,707)
S5596

>  <Name> (1,707)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (1,707)
N/A

>  <Target> (1,707)
GABA Receptor

>  <Form> (1,707)
free base

>  <CAS> (1,707)
7785-26-4

>  <URL> (1,707)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5599 Sodium cholate.cdx
csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.1253    2.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    3.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9163    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1092    1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3558    4.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6613    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9324    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1412    5.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3718    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1412    6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.3861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9931    8.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633    8.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606    7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522    9.7037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1412    4.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2584    9.7533    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,708)
3899

>  <Formula> (1,708)
C24H39NaO5

>  <MolWeight> (1,708)
430.55323

>  <Cat> (1,708)
S5599

>  <Name> (1,708)
Sodium cholate

>  <Synonyms> (1,708)
N/A

>  <Target> (1,708)
Others

>  <Form> (1,708)
sodium salt

>  <CAS> (1,708)
361-09-1

>  <URL> (1,708)
http://selleckchem.com/products/sodium-cholate.html

$$$$
S5618 Hippuric acid.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4282    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,709)
3901

>  <Formula> (1,709)
C9H9NO3

>  <MolWeight> (1,709)
179.17266

>  <Cat> (1,709)
S5618

>  <Name> (1,709)
Hippuric acid

>  <Synonyms> (1,709)
2-Benzamidoacetic acid, Benzoylglycine

>  <Target> (1,709)
Others

>  <Form> (1,709)
free base

>  <CAS> (1,709)
495-69-2

>  <URL> (1,709)
http://selleckchem.com/products/hippuric-acid.html

$$$$
S5628 L-Valine.cdx
csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,710)
3902

>  <Formula> (1,710)
C5H11NO2

>  <MolWeight> (1,710)
117.14634

>  <Cat> (1,710)
S5628

>  <Name> (1,710)
L-Valine

>  <Synonyms> (1,710)
N/A

>  <Target> (1,710)
Others

>  <Form> (1,710)
free base

>  <CAS> (1,710)
72-18-4

>  <URL> (1,710)
http://selleckchem.com/products/l-valine.html

$$$$
S5629 L-Proline.cdx
csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2155    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,711)
3903

>  <Formula> (1,711)
C5H9NO2

>  <MolWeight> (1,711)
115.13046

>  <Cat> (1,711)
S5629

>  <Name> (1,711)
L-Proline

>  <Synonyms> (1,711)
N/A

>  <Target> (1,711)
Others

>  <Form> (1,711)
free base

>  <CAS> (1,711)
147-85-3

>  <URL> (1,711)
http://selleckchem.com/products/l-proline.html

$$$$
S5630 L-lysine.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,712)
3904

>  <Formula> (1,712)
C6H14N2O2

>  <MolWeight> (1,712)
146.18756

>  <Cat> (1,712)
S5630

>  <Name> (1,712)
L-lysine

>  <Synonyms> (1,712)
N/A

>  <Target> (1,712)
Others

>  <Form> (1,712)
free base

>  <CAS> (1,712)
56-87-1

>  <URL> (1,712)
http://selleckchem.com/products/l-lysine.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,713)
3905

>  <Formula> (1,713)
C3H7NO2

>  <MolWeight> (1,713)
89.09318

>  <Cat> (1,713)
S5631

>  <Name> (1,713)
L-Alanine

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
Others

>  <Form> (1,713)
free base

>  <CAS> (1,713)
56-41-7

>  <URL> (1,713)
http://selleckchem.com/products/l-alanine.html

$$$$
S5632 L-aspartic Acid.cdx
csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,714)
3906

>  <Formula> (1,714)
C4H7NO4

>  <MolWeight> (1,714)
133.10268

>  <Cat> (1,714)
S5632

>  <Name> (1,714)
L-aspartic Acid

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
Others

>  <Form> (1,714)
free base

>  <CAS> (1,714)
56-84-8

>  <URL> (1,714)
http://selleckchem.com/products/l-aspartic-acid.html

$$$$
S5633 L-methionine.cdx
csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,715)
3907

>  <Formula> (1,715)
C5H11NO2S

>  <MolWeight> (1,715)
149.21134

>  <Cat> (1,715)
S5633

>  <Name> (1,715)
L-methionine

>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
Others

>  <Form> (1,715)
free base

>  <CAS> (1,715)
63-68-3

>  <URL> (1,715)
http://selleckchem.com/products/l-methionine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,716)
3908

>  <Formula> (1,716)
C6H14N4O2

>  <MolWeight> (1,716)
174.20096

>  <Cat> (1,716)
S5634

>  <Name> (1,716)
L-arginine

>  <Synonyms> (1,716)
N/A

>  <Target> (1,716)
Others

>  <Form> (1,716)
free base

>  <CAS> (1,716)
74-79-3

>  <URL> (1,716)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,717)
3909

>  <Formula> (1,717)
C3H7NO2S

>  <MolWeight> (1,717)
121.15818

>  <Cat> (1,717)
S5635

>  <Name> (1,717)
L-cysteine

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
Others

>  <Form> (1,717)
free base

>  <CAS> (1,717)
52-90-4

>  <URL> (1,717)
http://selleckchem.com/products/l-cysteine.html

$$$$
S5636 Methyl furan-2-carboxylate.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3315    0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,718)
3910

>  <Formula> (1,718)
C6H6O3

>  <MolWeight> (1,718)
126.11004

>  <Cat> (1,718)
S5636

>  <Name> (1,718)
Methyl furan-2-carboxylate

>  <Synonyms> (1,718)
Methyl pyromucate, Methyl 2-furoate

>  <Target> (1,718)
Others

>  <Form> (1,718)
free base

>  <CAS> (1,718)
611-13-2

>  <URL> (1,718)
http://selleckchem.com/products/methyl-furan-2-carboxylate.html

$$$$

csChFnd80/04192409502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 18  1  1  0  0  0  0
  2  7  2  0  0  0  0
 21  2  1  0  0  0  0
  2  4  1  0  0  0  0
 13  3  1  0  0  0  0
 22  3  1  0  0  0  0
  4 12  2  0  0  0  0
 23  4  1  0  0  0  0
  5  9  1  0  0  0  0
  8  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7 15  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 11  9  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 14  1  0  0  0  0
 24 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 15  2  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,719)
3912

>  <Formula> (1,719)
C21H24O6

>  <MolWeight> (1,719)
372.41166

>  <Cat> (1,719)
S3917

>  <Name> (1,719)
Tetrahydrocurcumin

>  <Synonyms> (1,719)
Tetrahydrodiferuloylmethane, Tetrahydro Curcumin

>  <Target> (1,719)
P450 (e.g. CYP17)

>  <CAS> (1,719)
36062-04-1

>  <URL> (1,719)
https://www.selleckchem.com/products/tetrahydrocurcumin.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,720)
3913

>  <Formula> (1,720)
C20H18O6

>  <MolWeight> (1,720)
354.35332

>  <Cat> (1,720)
S3934

>  <Name> (1,720)
Acetyl Resveratrol

>  <Synonyms> (1,720)
N/A

>  <Target> (1,720)
Others

>  <Form> (1,720)
free base

>  <CAS> (1,720)
42206-94-0

>  <URL> (1,720)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,721)
3914

>  <Formula> (1,721)
C17H27NO3

>  <MolWeight> (1,721)
293.40118

>  <Cat> (1,721)
S3935

>  <Name> (1,721)
Nonivamide

>  <Synonyms> (1,721)
pelargonic acid vanillylamide, Pseudocapsaicin, Vanillyl-N-nonylamide

>  <Target> (1,721)
TRP Channel

>  <Form> (1,721)
free base

>  <CAS> (1,721)
2444-46-4

>  <URL> (1,721)
https://www.selleckchem.com/products/nonivamide.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.8006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,722)
3920

>  <Formula> (1,722)
C6H8N2O2S

>  <MolWeight> (1,722)
172.20492

>  <Cat> (1,722)
S4998

>  <Name> (1,722)
2-Aminobenzenesulfonamide

>  <Synonyms> (1,722)
Orthanilamide, O-Aminobenzenesulfonamide, O-Sulfanilamide, Benzenesulfonamide

>  <Target> (1,722)
Carbonic Anhydrase

>  <CAS> (1,722)
3306-62-5

>  <URL> (1,722)
https://www.selleckchem.com/products/2-aminobenzenesulfonamide.html

$$$$
S5102 Stachyose.cdx
csChFnd80/04192409502D

 49 48  0  0  0  0  0  0  0  0999 V2000
   19.3021    6.4556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2167    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6377    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4580    7.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5894    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    4.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6377    8.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2000    8.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0018    7.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8788    4.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8236    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7693    9.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7733   10.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2167    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0673    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  1  5  1  6  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
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 12 16  1  0  0  0  0
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 16 20  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  1  0  0  0
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 28 32  1  1  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  1  0  0  0
 35 33  1  6  0  0  0
 35 36  1  0  0  0  0
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 36 38  1  0  0  0  0
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 38 42  1  1  0  0  0
 39 43  1  1  0  0  0
 39 41  1  0  0  0  0
 41 44  1  1  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,723)
3921

>  <Formula> (1,723)
C24H50O25

>  <MolWeight> (1,723)
738.6388

>  <Cat> (1,723)
S5102

>  <Name> (1,723)
Stachyose

>  <Synonyms> (1,723)
N/A

>  <Target> (1,723)
Others

>  <Form> (1,723)
free base

>  <CAS> (1,723)
10094-58-3

>  <URL> (1,723)
https://www.selleckchem.com/products/stachyose.html

$$$$
S5259 ¦Â-Nicotinamide Mononucleotide.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8995    5.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8995    6.7878    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7437    4.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049    4.5713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1198    7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1715    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5883    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3357    5.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7107    8.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,724)
3926

>  <Formula> (1,724)
C11H15N2O8P

>  <MolWeight> (1,724)
334.219161

>  <Cat> (1,724)
S5259

>  <Name> (1,724)
¦Â-Nicotinamide Mononucleotide

>  <Synonyms> (1,724)
¦Â-NM, NMN

>  <Target> (1,724)
Others

>  <Form> (1,724)
inner salt

>  <CAS> (1,724)
1094-61-7

>  <URL> (1,724)
http://selleckchem.com/products/beta-nicotinamide-mononucleotide.html

$$$$
S5265 TBB.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,725)
3927

>  <Formula> (1,725)
C6HBr4N3

>  <MolWeight> (1,725)
434.70824

>  <Cat> (1,725)
S5265

>  <Name> (1,725)
TBB

>  <Synonyms> (1,725)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (1,725)
Casein Kinase

>  <CAS> (1,725)
17374-26-4

>  <URL> (1,725)
http://selleckchem.com/products/tbb.html

$$$$
S5357 Safinamide.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,726)
3934

>  <Formula> (1,726)
C17H19FN2O2

>  <MolWeight> (1,726)
302.3433632

>  <Cat> (1,726)
S5357

>  <Name> (1,726)
Safinamide

>  <Synonyms> (1,726)
EMD-1195686, PNU-15774E

>  <Target> (1,726)
MAO

>  <Form> (1,726)
free base

>  <CAS> (1,726)
133865-89-1

>  <URL> (1,726)
http://selleckchem.com/products/safinamide.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.0566    4.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
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 14  6  1  0  0  0  0
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 15  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,727)
3935

>  <Formula> (1,727)
C15H18N8O5

>  <MolWeight> (1,727)
390.35402

>  <Cat> (1,727)
S5358

>  <Name> (1,727)
Regadenoson

>  <Synonyms> (1,727)
CVT-3146, Lexiscan

>  <Target> (1,727)
Adenosine Receptor

>  <Form> (1,727)
free base

>  <CAS> (1,727)
313348-27-5

>  <URL> (1,727)
http://selleckchem.com/products/regadenoson.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,728)
3936

>  <Formula> (1,728)
C22H28F2O5

>  <MolWeight> (1,728)
410.4515264

>  <Cat> (1,728)
S5360

>  <Name> (1,728)
Diflorasone

>  <Synonyms> (1,728)
N/A

>  <Target> (1,728)
Immunology & Inflammation related

>  <Form> (1,728)
free base

>  <CAS> (1,728)
2557-49-5

>  <URL> (1,728)
https://www.selleckchem.com/products/diflorasone.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,729)
3938

>  <Formula> (1,729)
C14H19NO

>  <MolWeight> (1,729)
217.30676

>  <Cat> (1,729)
S5369

>  <Name> (1,729)
Ethoxyquin

>  <Synonyms> (1,729)
Santoquin, Santoflex, Quinol

>  <Target> (1,729)
HSP (HSP90)

>  <Form> (1,729)
free base

>  <CAS> (1,729)
91-53-2

>  <URL> (1,729)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,730)
3940

>  <Formula> (1,730)
C23H22ClN5O3

>  <MolWeight> (1,730)
451.90548

>  <Cat> (1,730)
S5388

>  <Name> (1,730)
Betrixaban

>  <Synonyms> (1,730)
PRT054021

>  <Target> (1,730)
Factor Xa

>  <Form> (1,730)
free base

>  <CAS> (1,730)
330942-05-7

>  <URL> (1,730)
https://www.selleckchem.com/products/betrixaban.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/04192409502D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.7129    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2841    8.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1389    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7809    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5687    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519    6.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9942    7.0086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,731)
3941

>  <Formula> (1,731)
C27H26ClN5O7

>  <MolWeight> (1,731)
567.97764

>  <Cat> (1,731)
S5389

>  <Name> (1,731)
Betrixaban maleate

>  <Synonyms> (1,731)
N/A

>  <Target> (1,731)
Factor Xa

>  <Form> (1,731)
maleate

>  <CAS> (1,731)
936539-80-9

>  <URL> (1,731)
https://www.selleckchem.com/products/betrixaban-maleate.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3129    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1145    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,732)
3942

>  <Formula> (1,732)
C23H24O4

>  <MolWeight> (1,732)
364.43426

>  <Cat> (1,732)
S5393

>  <Name> (1,732)
Cyclofenil

>  <Synonyms> (1,732)
F-6066; H-3452

>  <Target> (1,732)
Estrogen/progestogen Receptor

>  <Form> (1,732)
free base

>  <CAS> (1,732)
2624-43-3

>  <URL> (1,732)
https://www.selleckchem.com/products/cyclofenil.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6398    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,733)
3943

>  <Formula> (1,733)
C10H12O3

>  <MolWeight> (1,733)
180.20048

>  <Cat> (1,733)
S5405

>  <Name> (1,733)
Propylparaben

>  <Synonyms> (1,733)
Propyl 4-hydroxybenzoate, 4-Hydroxybenzoic acid propyl ester, Propyl p-hydroxybenzoate, nipasol

>  <Target> (1,733)
Anti-infection

>  <CAS> (1,733)
94-13-3

>  <URL> (1,733)
https://www.selleckchem.com/products/propylparaben.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.2455    2.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009    4.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3795    2.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8535    1.5365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,734)
3946

>  <Formula> (1,734)
C22H25ClO7

>  <MolWeight> (1,734)
436.8827

>  <Cat> (1,734)
S5413

>  <Name> (1,734)
Ertugliflozin

>  <Synonyms> (1,734)
MK-8835, PF-04971729

>  <Target> (1,734)
SGLT

>  <Form> (1,734)
free base

>  <CAS> (1,734)
1210344-57-2

>  <URL> (1,734)
https://www.selleckchem.com/products/ertugliflozin.html

$$$$
BMS-986205.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,735)
3948

>  <Formula> (1,735)
C24H24ClFN2O

>  <MolWeight> (1,735)
410.9115632

>  <Cat> (1,735)
S8629

>  <Name> (1,735)
Linrodostat (BMS-986205)

>  <Synonyms> (1,735)
ONO-7701

>  <Target> (1,735)
IDO/TDO

>  <Form> (1,735)
free base

>  <CAS> (1,735)
1923833-60-6

>  <URL> (1,735)
https://www.selleckchem.com/products/bms-986205.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/04192409502D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,736)
3951

>  <Formula> (1,736)
C42H68O13

>  <MolWeight> (1,736)
780.98152

>  <Cat> (1,736)
S5466

>  <Name> (1,736)
Saikosaponin A

>  <Synonyms> (1,736)
N/A

>  <Target> (1,736)
Immunology & Inflammation related

>  <Form> (1,736)
free base

>  <CAS> (1,736)
20736-09-8

>  <URL> (1,736)
https://www.selleckchem.com/products/saikosaponin-a.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,737)
3953

>  <Formula> (1,737)
C34H48N2O10S

>  <MolWeight> (1,737)
676.81732

>  <Cat> (1,737)
S5493

>  <Name> (1,737)
Atropine sulfate

>  <Synonyms> (1,737)
Sulfatropinol, Atropette, Tropintran

>  <Target> (1,737)
AChR

>  <Form> (1,737)
sulfate

>  <CAS> (1,737)
55-48-1

>  <URL> (1,737)
https://www.selleckchem.com/products/atropine-sulfate.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,738)
3958

>  <Formula> (1,738)
C44H44CaN2O8S4

>  <MolWeight> (1,738)
897.16676

>  <Cat> (1,738)
S5712

>  <Name> (1,738)
Zofenopril calcium

>  <Synonyms> (1,738)
SQ-26991

>  <Target> (1,738)
RAAS

>  <Form> (1,738)
calcium salt

>  <CAS> (1,738)
81938-43-4

>  <URL> (1,738)
http://selleckchem.com/products/zofenopril-calcium.html

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/04192409502D

 10  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,739)
3960

>  <Formula> (1,739)
C5H13ClN2O2

>  <MolWeight> (1,739)
168.62192

>  <Cat> (1,739)
S4653

>  <Name> (1,739)
L-Ornithine hydrochloride

>  <Synonyms> (1,739)
(S)-2,5-Diaminopentanoic acid

>  <Target> (1,739)
Others

>  <Form> (1,739)
free base

>  <CAS> (1,739)
3184-13-2

>  <URL> (1,739)
https://www.selleckchem.com/products/l-ornithine-hydrochloride.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,740)
3963

>  <Formula> (1,740)
C23H32O6

>  <MolWeight> (1,740)
404.49658

>  <Cat> (1,740)
S5501

>  <Name> (1,740)
Hydrocortisone acetate

>  <Synonyms> (1,740)
Cortisol 21-acetate

>  <Target> (1,740)
Immunology & Inflammation related

>  <Form> (1,740)
free base

>  <CAS> (1,740)
50-03-3

>  <URL> (1,740)
https://www.selleckchem.com/products/hydrocortisone-acetate.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/04192409502D

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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,741)
3966

>  <Formula> (1,741)
C7H5N3O2

>  <MolWeight> (1,741)
163.1335

>  <Cat> (1,741)
S5542

>  <Name> (1,741)
7-Nitroindazole

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
NOS

>  <Form> (1,741)
free base

>  <CAS> (1,741)
2942-42-9

>  <URL> (1,741)
https://www.selleckchem.com/products/7-nitroindazole.html

$$$$
S5620 NSI-189.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,742)
3969

>  <Formula> (1,742)
C22H30N4O

>  <MolWeight> (1,742)
366.4998

>  <Cat> (1,742)
S5620

>  <Name> (1,742)
NSI-189

>  <Synonyms> (1,742)
N/A

>  <Target> (1,742)
Others

>  <Form> (1,742)
free base

>  <CAS> (1,742)
1270138-40-3

>  <URL> (1,742)
http://selleckchem.com/products/nsi-189.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/04192409502D

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    6.0672    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,743)
3972

>  <Formula> (1,743)
C32H31BrN2O2

>  <MolWeight> (1,743)
555.50474

>  <Cat> (1,743)
S5623

>  <Name> (1,743)
Bedaquiline

>  <Synonyms> (1,743)
TMC-207, R207910

>  <Target> (1,743)
ATPase

>  <Form> (1,743)
free base

>  <CAS> (1,743)
843663-66-1

>  <URL> (1,743)
https://www.selleckchem.com/products/bedaquiline.html

$$$$
S4698 Vitamin K1.cdx
csChFnd80/04192409502D

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    4.8775    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,744)
3976

>  <Formula> (1,744)
C31H46O2

>  <MolWeight> (1,744)
450.69574

>  <Cat> (1,744)
S4698

>  <Name> (1,744)
Vitamin K1

>  <Synonyms> (1,744)
Phyllohydroquinone, Phylloquinone, Phytomenadione, Phytonadione

>  <Target> (1,744)
Vitamin

>  <CAS> (1,744)
84-80-0

>  <URL> (1,744)
https://www.selleckchem.com/products/vitamin-k1.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,745)
3980

>  <Formula> (1,745)
C26H29N3O6

>  <MolWeight> (1,745)
479.52496

>  <Cat> (1,745)
S5255

>  <Name> (1,745)
Nicardipine

>  <Synonyms> (1,745)
YC-93

>  <Target> (1,745)
Calcium Channel

>  <CAS> (1,745)
55985-32-5

>  <URL> (1,745)
https://www.selleckchem.com/products/nicardipine.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,746)
3982

>  <Formula> (1,746)
C45H70N12O14S2

>  <MolWeight> (1,746)
1067.2393

>  <Cat> (1,746)
P1029

>  <Name> (1,746)
Oxytocin (Syntocinon)

>  <Synonyms> (1,746)
H-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-Pro-Leu-Gly-NH2

>  <Form> (1,746)
Free Base

>  <CAS> (1,746)
50-56-6

>  <URL> (1,746)
http://selleckchem.com/products/Oxytocin-Acetate(Syntocinon).html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,747)
3984

>  <Formula> (1,747)
C98H138N24O33

>  <MolWeight> (1,747)
2180.28532

>  <Cat> (1,747)
P1004

>  <Name> (1,747)
Bivalirudin Trifluoroacetate

>  <Synonyms> (1,747)
D-Phe-Pro-Arg-Pro-Gly-Gly-Gly-Gly-Asn-Gly-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr-Leu-OH

>  <Form> (1,747)
Trifluoroacetate

>  <CAS> (1,747)
128270-60-0

>  <URL> (1,747)
http://www.selleckchem.com/peptide/bivalirudin-trifluoroacetate.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,748)
3985

>  <Formula> (1,748)
C35H49N11O9S2

>  <MolWeight> (1,748)
831.96186

>  <Cat> (1,748)
P1011

>  <Name> (1,748)
Eptifibatide Acetate

>  <Synonyms> (1,748)
Mpr-Har-Gly-Asp-Trp-Pro-Cys-NH2

>  <Target> (1,748)
5-alpha Reductase

>  <Form> (1,748)
Acetate

>  <CAS> (1,748)
148031-34-9

>  <URL> (1,748)
http://selleckchem.com/products/eptifibatide-acetate.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,749)
3987

>  <Formula> (1,749)
C145H240N44O48S2

>  <MolWeight> (1,749)
3431.8531

>  <Cat> (1,749)
P1030

>  <Name> (1,749)
Salmon Calcitonin Acetate

>  <Form> (1,749)
Acetate

>  <CAS> (1,749)
47931-85-1

>  <URL> (1,749)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (1,750)
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>  <Formula> (1,750)
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>  <MolWeight> (1,750)
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>  <Cat> (1,750)
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>  <Name> (1,750)
Terlipressin Acetate

>  <Synonyms> (1,750)
Gly-Gly-Gly-Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2(Cys4-Cys9)

>  <Target> (1,750)
5-alpha Reductase

>  <CAS> (1,750)
14636-12-5

>  <URL> (1,750)
http://selleckchem.com/products/terlipressin-acetate.html

$$$$
S5672 Hydroxyhexamide.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,751)
3990

>  <Formula> (1,751)
C15H22N2O4S

>  <MolWeight> (1,751)
326.41118

>  <Cat> (1,751)
S5672

>  <Name> (1,751)
Hydroxyhexamide

>  <Target> (1,751)
Others

>  <Form> (1,751)
free base

>  <CAS> (1,751)
3168-01-2

>  <URL> (1,751)
https://www.selleckchem.com/products/hydroxyhexamide.html

$$$$
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 17  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,752)
3993

>  <Formula> (1,752)
C22H24N2O7S

>  <MolWeight> (1,752)
460.50016

>  <Cat> (1,752)
S8034

>  <Name> (1,752)
Apremilast (CC-10004)

>  <Synonyms> (1,752)
CC-10004

>  <Target> (1,752)
PDE,TNF-alpha

>  <Form> (1,752)
free base

>  <CAS> (1,752)
608141-41-9

>  <URL> (1,752)
http://selleckchem.com/products/apremilast-cc-10004.html

$$$$
Edoxaban.cdx
csChFnd80/04192409502D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5689    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2566    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6566    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.9656    7.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9647    4.8448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3741    4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    3.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    6.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0576    8.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1558    9.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    8.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9567    8.4244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6009    6.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    6.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    8.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    4.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    2.9736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3367    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1270    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 29 26  1  0  0  0  0
 28 31  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,753)
3995

>  <Formula> (1,753)
C31H40ClN7O8S2

>  <MolWeight> (1,753)
738.2744

>  <Cat> (1,753)
S7280

>  <Name> (1,753)
Edoxaban tosylate Monohydrate

>  <Synonyms> (1,753)
DU-176b

>  <Target> (1,753)
Factor Xa

>  <Form> (1,753)
Tosylate hydrate

>  <CAS> (1,753)
1229194-11-9

>  <URL> (1,753)
http://selleckchem.com/products/edoxaban.html

$$$$
S9343 Sequoyitol.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,754)
4001

>  <Formula> (1,754)
C7H14O6

>  <MolWeight> (1,754)
194.18246

>  <Cat> (1,754)
S9343

>  <Name> (1,754)
Sequoyitol

>  <Target> (1,754)
Others

>  <Form> (1,754)
free base

>  <CAS> (1,754)
523-92-2

>  <URL> (1,754)
https://www.selleckchem.com/products/sequoyitol.html

$$$$
S9348 D-(+)-Trehalose Anhydrous.cdx
csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6370    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8308    4.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0405    4.1746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2413    4.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    2.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8586    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2651    2.7513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0199    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4638    4.1746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2581    6.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    2.8068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2581    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    4.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,755)
4004

>  <Formula> (1,755)
C12H22O11

>  <MolWeight> (1,755)
342.29648

>  <Cat> (1,755)
S9348

>  <Name> (1,755)
D-(+)-Trehalose Anhydrous

>  <Target> (1,755)
Others

>  <Form> (1,755)
free base

>  <CAS> (1,755)
99-20-7

>  <URL> (1,755)
https://www.selleckchem.com/products/d-trehalose-anhydrous.html

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,756)
4005

>  <Formula> (1,756)
C12H14O3

>  <MolWeight> (1,756)
206.23776

>  <Cat> (1,756)
S9350

>  <Name> (1,756)
Ethyl 4-Methoxycinnamate

>  <Synonyms> (1,756)
Ethyl p-methoxycinnamate, 4-Methoxycinnamic Acid Ethyl Ester, Ethyl methoxycinnamate, Ethyl para-methoxycinnamate

>  <Target> (1,756)
Fungal

>  <Form> (1,756)
free base

>  <CAS> (1,756)
24393-56-4

>  <URL> (1,756)
https://www.selleckchem.com/products/ethyl-4-methoxycinnamate.html

$$$$
S9362 1-Naphthaleneacetic acid.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,757)
4009

>  <Formula> (1,757)
C12H10O2

>  <MolWeight> (1,757)
186.2066

>  <Cat> (1,757)
S9362

>  <Name> (1,757)
1-Naphthaleneacetic acid

>  <Synonyms> (1,757)
¦Á-Naphthaleneacetic acid

>  <Target> (1,757)
Others

>  <Form> (1,757)
free base

>  <CAS> (1,757)
86-87-3

>  <URL> (1,757)
https://www.selleckchem.com/products/1-naphthaleneacetic-acid.html

$$$$
S9365 Disodium uridine-5'-monophosphate.cdx
csChFnd80/04192409502D

 23 22  0  0  0  0  0  0  0  0999 V2000
    7.7058    2.5118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0242    2.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    1.1608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1115    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897    4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    2.4830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9308    1.1420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1770    0.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278    2.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6672    3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    4.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    4.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    4.7060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    5.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    3.3829    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9563    6.0494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3844    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.0804    6.0619    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,758)
4011

>  <Formula> (1,758)
C9H11N2Na2O9P

>  <MolWeight> (1,758)
368.144941

>  <Cat> (1,758)
S9365

>  <Name> (1,758)
Disodium uridine-5'-monophosphate

>  <Target> (1,758)
Others

>  <Form> (1,758)
free base

>  <CAS> (1,758)
3387-36-8

>  <URL> (1,758)
https://www.selleckchem.com/products/disodium-uridine-5-monophosphate.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,759)
4012

>  <Formula> (1,759)
C10H14N5O7P

>  <MolWeight> (1,759)
347.221221

>  <Cat> (1,759)
S9366

>  <Name> (1,759)
5'-Adenylic acid

>  <Synonyms> (1,759)
AMP, Adenosine monophosphate

>  <Target> (1,759)
Others

>  <Form> (1,759)
free base

>  <CAS> (1,759)
61-19-8

>  <URL> (1,759)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$

csChFnd80/04192409502D

 33 33  0  0  0  0  0  0  0  0999 V2000
    5.8986    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4087    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6211    6.4624    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.8335    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9211    7.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3211    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0459    6.4624    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.2585    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7459    7.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4709    6.4624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6833    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7709    7.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1709    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    3.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    5.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    6.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    7.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    4.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    7.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    9.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    8.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679    5.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7048    6.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679    4.0790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9837    5.7624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8375    4.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8416    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  1  1  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
 30  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 31 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 27 18  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,760)
4013

>  <Formula> (1,760)
C10H18N5NaO14P3

>  <MolWeight> (1,760)
548.186073

>  <Cat> (1,760)
S9367

>  <Name> (1,760)
Adenosine disodium triphosphate hydrate

>  <Synonyms> (1,760)
ATP disodium

>  <Target> (1,760)
Others

>  <Form> (1,760)
disodium triphosphate hydrate

>  <CAS> (1,760)
34369-07-8

>  <URL> (1,760)
https://www.selleckchem.com/products/adenosine-disodium-triphosphate.html

$$$$
S9368 ADP.cdx
csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4842    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    0.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8639    1.1573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    4.7938    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.9755    6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    7.1725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    8.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    8.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,761)
4014

>  <Formula> (1,761)
C10H15N5O10P2

>  <MolWeight> (1,761)
427.201122

>  <Cat> (1,761)
S9368

>  <Name> (1,761)
ADP

>  <Synonyms> (1,761)
Adenosine diphosphate, adenosine pyrophosphate, Adenosine 5'-diphosphate

>  <Target> (1,761)
Others

>  <Form> (1,761)
free base

>  <CAS> (1,761)
58-64-0

>  <URL> (1,761)
https://www.selleckchem.com/products/adp.html

$$$$
S9369 Xanthosine Dihydrate.cdx
csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5383    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    4.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    3.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2611    5.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    5.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    4.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9702    2.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    3.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326    1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    3.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,762)
4015

>  <Formula> (1,762)
C10H12N4O6

>  <MolWeight> (1,762)
284.22548

>  <Cat> (1,762)
S9369

>  <Name> (1,762)
Xanthosine

>  <Synonyms> (1,762)
Xanthine riboside

>  <Target> (1,762)
Others

>  <Form> (1,762)
free base

>  <CAS> (1,762)
146-80-5

>  <URL> (1,762)
https://www.selleckchem.com/products/xanthosine.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,763)
4016

>  <Formula> (1,763)
C8H8O3

>  <MolWeight> (1,763)
152.14732

>  <Cat> (1,763)
S9374

>  <Name> (1,763)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (1,763)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (1,763)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <CAS> (1,763)
490-78-8

>  <URL> (1,763)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,764)
4017

>  <Formula> (1,764)
C15H10O4

>  <MolWeight> (1,764)
254.2375

>  <Cat> (1,764)
S9378

>  <Name> (1,764)
4',5-Dihydroxyflavone

>  <Target> (1,764)
Carbohydrate Metabolism,Lipoxygenase

>  <Form> (1,764)
free base

>  <CAS> (1,764)
6665-67-4

>  <URL> (1,764)
https://www.selleckchem.com/products/4-5-ihydroxyflavone.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,765)
4018

>  <Formula> (1,765)
C15H24N2O2

>  <MolWeight> (1,765)
264.36326

>  <Cat> (1,765)
S9384

>  <Name> (1,765)
Sophocarpine Monohydrate

>  <Target> (1,765)
Immunology & Inflammation related

>  <Form> (1,765)
free base

>  <CAS> (1,765)
145572-44-7

>  <URL> (1,765)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9385 Ligustilide.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4307    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    6.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,766)
4019

>  <Formula> (1,766)
C12H14O2

>  <MolWeight> (1,766)
190.23836

>  <Cat> (1,766)
S9385

>  <Name> (1,766)
Ligustilide

>  <Target> (1,766)
Others

>  <CAS> (1,766)
4431-01-0

>  <URL> (1,766)
https://www.selleckchem.com/products/ligustilide.html

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  6  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19  5  1  6  0  0  0
 25 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,767)
4021

>  <Formula> (1,767)
C24H26O7

>  <MolWeight> (1,767)
426.45904

>  <Cat> (1,767)
S9392

>  <Name> (1,767)
Praeruptorin B

>  <Target> (1,767)
Fatty Acid Synthase

>  <CAS> (1,767)
81740-07-0

>  <URL> (1,767)
https://www.selleckchem.com/products/praeruptorin-b.html

$$$$
S9393 (4S)-4-Hydroxy-L-isoleucine.cdx
csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,768)
4022

>  <Formula> (1,768)
C6H13NO3

>  <MolWeight> (1,768)
147.17232

>  <Cat> (1,768)
S9393

>  <Name> (1,768)
(4S)-4-Hydroxy-L-isoleucine

>  <Target> (1,768)
Others

>  <Form> (1,768)
free base

>  <CAS> (1,768)
55399-93-4

>  <URL> (1,768)
https://www.selleckchem.com/products/4s-4-hydroxy-l-isoleucine.html

$$$$
S9398 Crassicauline A.cdx
csChFnd80/04192409502D

 46 52  0  0  0  0  0  0  0  0999 V2000
    0.7798    6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    3.8204    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0593    6.5197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1826    6.8327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5520    5.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,769)
4025

>  <Formula> (1,769)
C35H49NO10

>  <MolWeight> (1,769)
643.76426

>  <Cat> (1,769)
S9398

>  <Name> (1,769)
Crassicauline A

>  <Target> (1,769)
Others

>  <Form> (1,769)
free base

>  <CAS> (1,769)
79592-91-9

>  <URL> (1,769)
https://www.selleckchem.com/products/crassicauline-a.html

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,770)
4026

>  <Formula> (1,770)
C41H32O26

>  <MolWeight> (1,770)
940.67718

>  <Cat> (1,770)
S9399

>  <Name> (1,770)
1,2,3,4,6-O-Pentagalloylglucose

>  <Target> (1,770)
Others

>  <Form> (1,770)
free base

>  <CAS> (1,770)
14937-32-7

>  <URL> (1,770)
https://www.selleckchem.com/products/o-pentagalloylglucose.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,771)
4027

>  <Formula> (1,771)
C22H28N2O4

>  <MolWeight> (1,771)
384.46872

>  <Cat> (1,771)
S9400

>  <Name> (1,771)
Rhynchophylline

>  <Synonyms> (1,771)
Mitrinermine

>  <Target> (1,771)
Calcium Channel

>  <Form> (1,771)
free base

>  <CAS> (1,771)
76-66-4

>  <URL> (1,771)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9402 (20R)-Protopanaxdiol.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,772)
4029

>  <Formula> (1,772)
C30H52O3

>  <MolWeight> (1,772)
460.73208

>  <Cat> (1,772)
S9402

>  <Name> (1,772)
(20R)-Protopanaxadiol

>  <Target> (1,772)
VEGFR

>  <Form> (1,772)
free base

>  <CAS> (1,772)
7755-01-3

>  <URL> (1,772)
https://www.selleckchem.com/products/20r-protopanaxadiol.html

$$$$
S9404 Pristimerin.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,773)
4031

>  <Formula> (1,773)
C30H40O4

>  <MolWeight> (1,773)
464.6362

>  <Cat> (1,773)
S9404

>  <Name> (1,773)
Pristimerin

>  <Target> (1,773)
Lipase

>  <Form> (1,773)
free base

>  <CAS> (1,773)
1258-84-0

>  <URL> (1,773)
https://www.selleckchem.com/products/pristimerin.html

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,774)
4035

>  <Formula> (1,774)
C30H46O3

>  <MolWeight> (1,774)
454.68444

>  <Cat> (1,774)
S9408

>  <Name> (1,774)
Beta-Elemonic acid

>  <Synonyms> (1,774)
3-Oxotirucallenoic Acid

>  <Target> (1,774)
Immunology & Inflammation related

>  <Form> (1,774)
free base

>  <CAS> (1,774)
28282-25-9

>  <URL> (1,774)
https://www.selleckchem.com/products/beta-elemonic.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/04192409502D

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    1.2100    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    6.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  2  0  0  0  0
 13 12  2  0  0  0  0
 22 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,775)
4046

>  <Formula> (1,775)
C20H20O8

>  <MolWeight> (1,775)
388.368

>  <Cat> (1,775)
S9421

>  <Name> (1,775)
Demethylnobiletin

>  <Synonyms> (1,775)
5-Demethylnobiletin

>  <Target> (1,775)
Leukotriene,Lipoxygenase

>  <Form> (1,775)
free base

>  <CAS> (1,775)
2174-59-6

>  <URL> (1,775)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/04192409502D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.9167    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    3.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5629    4.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3503    3.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3503    2.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5627    1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0997    2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    3.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1380    4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.4226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7821    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    4.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    5.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    8.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    6.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3772    8.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    9.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    5.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  3 16  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 17  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 15 23  1  6  0  0  0
  7 26  1  1  0  0  0
  6 27  1  1  0  0  0
 11 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,776)
4047

>  <Formula> (1,776)
C19H20O6

>  <MolWeight> (1,776)
344.3585

>  <Cat> (1,776)
S9422

>  <Name> (1,776)
Diosbulbin B

>  <Target> (1,776)
Others

>  <Form> (1,776)
free base

>  <CAS> (1,776)
20086-06-0

>  <URL> (1,776)
https://www.selleckchem.com/products/diosbulbin-b.html

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/04192409502D

 34 39  0  0  0  0  0  0  0  0999 V2000
   11.0050    3.5880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2629    4.2892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8914    4.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2386    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2731    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473    3.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6546    2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0874    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678    6.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4932    0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5141    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    5.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8748    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9095    2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    6.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8784    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1431    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    5.8220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8011    6.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    4.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6601    5.7533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8700    3.7049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3445    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    4.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3611    6.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    3.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7951    2.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 19  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  1  1  0  0  0
 26 30  1  1  0  0  0
 26 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,777)
4050

>  <Formula> (1,777)
C22H22O10

>  <MolWeight> (1,777)
446.40408

>  <Cat> (1,777)
S9425

>  <Name> (1,777)
Trifolirhizin

>  <Target> (1,777)
Immunology & Inflammation related

>  <Form> (1,777)
free base

>  <CAS> (1,777)
6807-83-6

>  <URL> (1,777)
https://www.selleckchem.com/products/trifolirhizin.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/04192409502D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,778)
4056

>  <Formula> (1,778)
C22H34O3

>  <MolWeight> (1,778)
346.50356

>  <Cat> (1,778)
S9432

>  <Name> (1,778)
Ginkgolic Acid

>  <Target> (1,778)
Histone Acetyltransferase,SUMO

>  <Form> (1,778)
free base

>  <CAS> (1,778)
22910-60-7

>  <URL> (1,778)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.3322    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2008    4.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5705    4.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2696    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180    5.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5016    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    6.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9268    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281    7.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    8.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    7.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3530    6.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618    5.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634    8.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716    7.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7702    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    4.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    3.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,779)
4059

>  <Formula> (1,779)
C22H26O6

>  <MolWeight> (1,779)
386.43824

>  <Cat> (1,779)
S9436

>  <Name> (1,779)
Pinoresinol dimethyl ether

>  <Target> (1,779)
PDE

>  <Form> (1,779)
free base

>  <CAS> (1,779)
29106-36-3

>  <URL> (1,779)
https://www.selleckchem.com/products/pinoresinol-dimethyl-ether.html

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  1  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,780)
4063

>  <Formula> (1,780)
C15H12O5

>  <MolWeight> (1,780)
272.25278

>  <Cat> (1,780)
S9440

>  <Name> (1,780)
Naringenin chalcone

>  <Synonyms> (1,780)
Chalconaringenin, Isosalipurpol, trans-2'4'6'4-tetrahydroxychalcone

>  <Target> (1,780)
Immunology & Inflammation related

>  <Form> (1,780)
free base

>  <CAS> (1,780)
73692-50-9

>  <URL> (1,780)
https://www.selleckchem.com/products/naringenin-chalcone.html

$$$$
S9442 Bergaptol.cdx
csChFnd80/04192409502D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.5900    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    4.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,781)
4065

>  <Formula> (1,781)
C11H6O4

>  <MolWeight> (1,781)
202.16294

>  <Cat> (1,781)
S9442

>  <Name> (1,781)
Bergaptol

>  <Synonyms> (1,781)
5-Hydroxypsoralen, 5-Hydroxyfuranocoumarin

>  <Target> (1,781)
P450 (e.g. CYP17)

>  <Form> (1,781)
free base

>  <CAS> (1,781)
486-60-2

>  <URL> (1,781)
https://www.selleckchem.com/products/bergaptol.html

$$$$
S9446 Dihydrokavain.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6455    2.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6455    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    4.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    6.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,782)
4068

>  <Formula> (1,782)
C14H16O3

>  <MolWeight> (1,782)
232.27504

>  <Cat> (1,782)
S9446

>  <Name> (1,782)
Dihydrokavain

>  <Synonyms> (1,782)
Marindinin

>  <Target> (1,782)
Sodium Channel

>  <Form> (1,782)
free base

>  <CAS> (1,782)
587-63-3

>  <URL> (1,782)
https://www.selleckchem.com/products/dihydrokavain.html

$$$$
S9001 Malic acid.cdx
csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,783)
4071

>  <Formula> (1,783)
C4H6O5

>  <MolWeight> (1,783)
134.08744

>  <Cat> (1,783)
S9001

>  <Name> (1,783)
Malic acid

>  <Synonyms> (1,783)
Hydroxybutanedioic acid, 2-Hydroxysuccinic acid

>  <Target> (1,783)
Others

>  <Form> (1,783)
free base

>  <CAS> (1,783)
6915-15-7

>  <URL> (1,783)
https://www.selleckchem.com/products/malic-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,784)
4074

>  <Formula> (1,784)
C9H12O2

>  <MolWeight> (1,784)
152.19038

>  <Cat> (1,784)
S5835

>  <Name> (1,784)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
Others

>  <Form> (1,784)
Free Base

>  <CAS> (1,784)
10210-17-0

>  <URL> (1,784)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,785)
4075

>  <Formula> (1,785)
C10H14N4O2

>  <MolWeight> (1,785)
222.24376

>  <Cat> (1,785)
S5836

>  <Name> (1,785)
IBMX

>  <Synonyms> (1,785)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (1,785)
PDE

>  <Form> (1,785)
Free Base

>  <CAS> (1,785)
28822-58-4

>  <URL> (1,785)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8428    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    2.1007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    1.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,786)
4076

>  <Formula> (1,786)
C9H12N2O4S

>  <MolWeight> (1,786)
244.26758

>  <Cat> (1,786)
S5837

>  <Name> (1,786)
BRL-50481

>  <Synonyms> (1,786)
N/A

>  <Target> (1,786)
PDE

>  <Form> (1,786)
Free Base

>  <CAS> (1,786)
433695-36-4

>  <URL> (1,786)
http://www.selleckchem.com/products/brl-50481.html

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csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,787)
4077

>  <Formula> (1,787)
C8H18N4O2

>  <MolWeight> (1,787)
202.25412

>  <Cat> (1,787)
S5838

>  <Name> (1,787)
SDMA

>  <Synonyms> (1,787)
symmetric dimethylarginine

>  <Target> (1,787)
Others

>  <Form> (1,787)
Free Base

>  <CAS> (1,787)
30344-00-4

>  <URL> (1,787)
http://www.selleckchem.com/products/sdma.html

$$$$

csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
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  2  6  2  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,788)
4078

>  <Formula> (1,788)
C10H12N2O3

>  <MolWeight> (1,788)
208.21388

>  <Cat> (1,788)
S5839

>  <Name> (1,788)
L-Kynurenine

>  <Synonyms> (1,788)
(S)-Kynurenine

>  <Target> (1,788)
AhR

>  <Form> (1,788)
Free Base

>  <CAS> (1,788)
2922-83-0

>  <URL> (1,788)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,789)
4079

>  <Formula> (1,789)
C4H11Cl2N2O2P

>  <MolWeight> (1,789)
221.022101

>  <Cat> (1,789)
S5840

>  <Name> (1,789)
Palifosfamide

>  <Synonyms> (1,789)
ZIO-201, Isophosphamide mustard

>  <Target> (1,789)
DNA alkylator

>  <Form> (1,789)
Free Base

>  <CAS> (1,789)
31645-39-3

>  <URL> (1,789)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,790)
4080

>  <Formula> (1,790)
C11H14ClNO3

>  <MolWeight> (1,790)
243.68676

>  <Cat> (1,790)
S5841

>  <Name> (1,790)
DKM 2-93

>  <Synonyms> (1,790)
N/A

>  <Target> (1,790)
E1 Activating

>  <Form> (1,790)
Free Base

>  <CAS> (1,790)
65836-72-8

>  <URL> (1,790)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/04192409502D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,791)
4084

>  <Formula> (1,791)
C30H40O

>  <MolWeight> (1,791)
416.638

>  <Cat> (1,791)
S5846

>  <Name> (1,791)
Apocarotenal

>  <Synonyms> (1,791)
N/A

>  <Target> (1,791)
Vitamin

>  <Form> (1,791)
Free Base

>  <CAS> (1,791)
1107-26-2

>  <URL> (1,791)
http://www.selleckchem.com/products/apocarotenal.html

$$$$

csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,792)
4085

>  <Formula> (1,792)
C16H14O2

>  <MolWeight> (1,792)
238.28116

>  <Cat> (1,792)
S5851

>  <Name> (1,792)
4'-Methoxychalcone

>  <Synonyms> (1,792)
N/A

>  <Target> (1,792)
PPAR,TNF-alpha

>  <Form> (1,792)
Free Base

>  <CAS> (1,792)
959-23-9

>  <URL> (1,792)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/04192409502D

 45 48  0  0  0  0  0  0  0  0999 V2000
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    6.1025    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    6.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    6.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271    2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    7.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714    7.1044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7247    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3714    8.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088    6.3899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4296    1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9371    3.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0296    4.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295    1.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9295    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6295    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9295    5.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0295    4.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575    5.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6040    6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7144    5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7256    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8542    6.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9021    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1115    5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0949    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5452    7.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8025    4.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  2  0  0  0  0
 15 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,793)
4088

>  <Formula> (1,793)
C36H41N3O6

>  <MolWeight> (1,793)
611.72724

>  <Cat> (1,793)
S5861

>  <Name> (1,793)
Lercanidipine

>  <Synonyms> (1,793)
N/A

>  <Target> (1,793)
Calcium Channel

>  <Form> (1,793)
Free Base

>  <CAS> (1,793)
100427-26-7

>  <URL> (1,793)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/04192409502D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    5.6054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2655    7.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4931    3.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902    7.0160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8407    6.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4246    0.0005    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.0266    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   11.7581    6.1800    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
A   30
n
M  END
>  <Mol_ID> (1,794)
4091

>  <Formula> (1,794)
C14H21NO12R

>  <MolWeight> (1,794)
395.31604

>  <Cat> (1,794)
S5865

>  <Name> (1,794)
Hyaluronic acid

>  <Synonyms> (1,794)
Hyaluronan, Hyaluronate

>  <Target> (1,794)
Others

>  <Form> (1,794)
Free Base

>  <CAS> (1,794)
9004-61-9

>  <URL> (1,794)
http://www.selleckchem.com/products/hyaluronic-acid.html

$$$$

csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.1830    3.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9798    2.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1289    4.4286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5212    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    2.9827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0477    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    4.9103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9094    5.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309    3.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    2.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332    4.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1018    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    5.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    3.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788    7.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    6.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  6  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,795)
4094

>  <Formula> (1,795)
C21H28O5

>  <MolWeight> (1,795)
360.44402

>  <Cat> (1,795)
S5869

>  <Name> (1,795)
Cortisone

>  <Synonyms> (1,795)
N/A

>  <Target> (1,795)
Immunology & Inflammation related

>  <Form> (1,795)
Free Base

>  <CAS> (1,795)
53-06-5

>  <URL> (1,795)
https://www.selleckchem.com/products/cortisone.html

$$$$

csChFnd80/04192409502D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    3.8331    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,796)
4098

>  <Formula> (1,796)
C7H16ClNO3

>  <MolWeight> (1,796)
197.65984

>  <Cat> (1,796)
S5874

>  <Name> (1,796)
D-Carnitine hydrochloride

>  <Synonyms> (1,796)
(S)-Carnitine hydrochloride, (+)-Carnitine hydrochloride

>  <Target> (1,796)
Mitochondrial Metabolism

>  <Form> (1,796)
hydrochloride

>  <CAS> (1,796)
10017-44-4

>  <URL> (1,796)
https://www.selleckchem.com/products/d-carnitine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.5935    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,797)
4099

>  <Formula> (1,797)
C10H16ClNO

>  <MolWeight> (1,797)
201.69314

>  <Cat> (1,797)
S5900

>  <Name> (1,797)
Edrophonium chloride

>  <Synonyms> (1,797)
N/A

>  <Target> (1,797)
AChR

>  <Form> (1,797)
chloride

>  <CAS> (1,797)
116-38-1

>  <URL> (1,797)
http://www.selleckchem.com/products/edrophonium-chloride.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2211    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    5.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    6.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    6.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,798)
4105

>  <Formula> (1,798)
C7H5NO4

>  <MolWeight> (1,798)
167.1189

>  <Cat> (1,798)
S5906

>  <Name> (1,798)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (1,798)
Lutidinic Acid, 2,4-Dicarboxypyridine, 2,4-PDCA

>  <Target> (1,798)
Others

>  <Form> (1,798)
Free Base

>  <CAS> (1,798)
499-80-9

>  <URL> (1,798)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.1775    2.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3899    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6618    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6024    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,799)
4106

>  <Formula> (1,799)
C10H15N3O4

>  <MolWeight> (1,799)
241.2438

>  <Cat> (1,799)
S5907

>  <Name> (1,799)
5-Methyl-2'-deoxycytidine

>  <Synonyms> (1,799)
5-Methyldeoxycytidine, 5MedCyd

>  <Target> (1,799)
Others

>  <Form> (1,799)
Free Base

>  <CAS> (1,799)
838-07-3

>  <URL> (1,799)
http://www.selleckchem.com/products/5-methyl-2-deoxycytidine.html

$$$$

csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.0770    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    1.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6233    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    4.0513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9674    4.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    5.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5637    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1970    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1970    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887    5.5993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5637    1.3939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4092    1.4002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  6  0  0  0
 14 16  1  6  0  0  0
  1 17  1  1  0  0  0
  6 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  2  0  0  0  0
 25 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,800)
4109

>  <Formula> (1,800)
C21H18F3N3O5

>  <MolWeight> (1,800)
449.3799296

>  <Cat> (1,800)
S5911

>  <Name> (1,800)
Bictegravir

>  <Synonyms> (1,800)
GS-9883

>  <Target> (1,800)
COVID-19,Integrase

>  <Form> (1,800)
Free Base

>  <CAS> (1,800)
1611493-60-7

>  <URL> (1,800)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    9.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   11.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    5.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    7.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    7.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,801)
4110

>  <Formula> (1,801)
C21H16N2O2S

>  <MolWeight> (1,801)
360.42894

>  <Cat> (1,801)
S5913

>  <Name> (1,801)
Cambinol

>  <Synonyms> (1,801)
N/A

>  <Target> (1,801)
Phospholipase (e.g. PLA)

>  <Form> (1,801)
Free Base

>  <CAS> (1,801)
14513-15-6

>  <URL> (1,801)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6184    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1301    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4301    5.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0376    4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 17 20  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,802)
4111

>  <Formula> (1,802)
C19H21BrN2O3S

>  <MolWeight> (1,802)
437.35064

>  <Cat> (1,802)
S5914

>  <Name> (1,802)
AK 7

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
Sirtuin

>  <Form> (1,802)
Free Base

>  <CAS> (1,802)
420831-40-9

>  <URL> (1,802)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/04192409502D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4337    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    7.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    5.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
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  1 10  2  0  0  0  0
  8 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,803)
4115

>  <Formula> (1,803)
C22H15FN4O2S

>  <MolWeight> (1,803)
418.4435032

>  <Cat> (1,803)
S5918

>  <Name> (1,803)
CAY10602

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
Sirtuin

>  <Form> (1,803)
Free Base

>  <CAS> (1,803)
374922-43-7

>  <URL> (1,803)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,804)
4122

>  <Formula> (1,804)
C11H16ClN5

>  <MolWeight> (1,804)
253.73124

>  <Cat> (1,804)
S5927

>  <Name> (1,804)
Proguanil

>  <Synonyms> (1,804)
chlorguanide, chloroguanide

>  <Target> (1,804)
Anti-infection,DHFR

>  <Form> (1,804)
Free Base

>  <CAS> (1,804)
500-92-5

>  <URL> (1,804)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,805)
4123

>  <Formula> (1,805)
C15H22O

>  <MolWeight> (1,805)
218.33458

>  <Cat> (1,805)
S5928

>  <Name> (1,805)
Zerumbone

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
Others

>  <Form> (1,805)
Free Base

>  <CAS> (1,805)
471-05-6

>  <URL> (1,805)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/04192409502D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,806)
4124

>  <Formula> (1,806)
C13H22O4

>  <MolWeight> (1,806)
242.31138

>  <Cat> (1,806)
S5929

>  <Name> (1,806)
4-Octyl Itaconate

>  <Synonyms> (1,806)
N/A

>  <Target> (1,806)
Nrf2

>  <Form> (1,806)
Free Base

>  <CAS> (1,806)
3133-16-2

>  <URL> (1,806)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,807)
4125

>  <Formula> (1,807)
C14H18Cl2N2O

>  <MolWeight> (1,807)
301.21152

>  <Cat> (1,807)
S5930

>  <Name> (1,807)
PNU 282987 HCl

>  <Synonyms> (1,807)
N/A

>  <Target> (1,807)
AChR

>  <Form> (1,807)
Free Base

>  <CAS> (1,807)
123464-89-1

>  <URL> (1,807)
https://www.selleckchem.com/products/pnu-282987-hcl.html

$$$$

csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
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 19 21  2  0  0  0  0
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 22 23  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,808)
4126

>  <Formula> (1,808)
C18H15NO4

>  <MolWeight> (1,808)
309.316

>  <Cat> (1,808)
S5931

>  <Name> (1,808)
BQCA

>  <Synonyms> (1,808)
benzylquinolone carboxylic acid

>  <Target> (1,808)
AChR

>  <Form> (1,808)
Free Base

>  <CAS> (1,808)
338747-41-4

>  <URL> (1,808)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7673    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1922    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,809)
4129

>  <Formula> (1,809)
C19H33NO2

>  <MolWeight> (1,809)
307.47082

>  <Cat> (1,809)
S5950

>  <Name> (1,809)
Fingolimod

>  <Synonyms> (1,809)
FTY-720A, FTY-720

>  <Target> (1,809)
S1P Receptor

>  <Form> (1,809)
Free Base

>  <CAS> (1,809)
162359-55-9

>  <URL> (1,809)
https://www.selleckchem.com/products/fingolimod.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    3.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,810)
4130

>  <Formula> (1,810)
C4H8O3

>  <MolWeight> (1,810)
104.10452

>  <Cat> (1,810)
S6119

>  <Name> (1,810)
2-Hydroxybutyric acid

>  <Synonyms> (1,810)
¦Á-hydroxybutyrate

>  <Target> (1,810)
Others

>  <Form> (1,810)
Free Base

>  <CAS> (1,810)
600-15-7

>  <URL> (1,810)
http://www.selleckchem.com/products/2-hydroxybutyric-acid.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.7472    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8974    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4116    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    6.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,811)
4132

>  <Formula> (1,811)
C17H16N4O2S2

>  <MolWeight> (1,811)
372.46454

>  <Cat> (1,811)
S7302

>  <Name> (1,811)
TEPP-46 (ML265)

>  <Synonyms> (1,811)
CID-44246499, NCGC00186528

>  <Target> (1,811)
PKM

>  <Form> (1,811)
Free Base

>  <CAS> (1,811)
1221186-53-3

>  <URL> (1,811)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 12 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 12  1  0  0  0  0
 30 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,812)
4139

>  <Formula> (1,812)
C23H14ClF3N6O

>  <MolWeight> (1,812)
482.8450696

>  <Cat> (1,812)
S8560

>  <Name> (1,812)
Seletalisib (UCB-5857)

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
PI3K

>  <Form> (1,812)
Free Base

>  <CAS> (1,812)
1362850-20-1

>  <URL> (1,812)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/04192409502D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  7 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 26 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
4143

>  <Formula> (1,813)
C24H18ClN3O3

>  <MolWeight> (1,813)
431.87102

>  <Cat> (1,813)
S8654

>  <Name> (1,813)
ex229 (compound 991)

>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
AMPK

>  <Form> (1,813)
Free Base

>  <CAS> (1,813)
1219739-36-2

>  <URL> (1,813)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/04192409502D

 43 45  0  0  0  0  0  0  0  0999 V2000
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2288709-96-4

>  <URL> (1,815)
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1570496-34-2

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>  <Formula> (1,817)
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>  <MolWeight> (1,817)
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>  <Cat> (1,817)
S8738

>  <Name> (1,817)
Bimiralisib (PQR309)

>  <Synonyms> (1,817)
N/A

>  <Target> (1,817)
mTOR,PI3K

>  <Form> (1,817)
Free Base

>  <CAS> (1,817)
1225037-39-7

>  <URL> (1,817)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

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>  <Mol_ID> (1,818)
4155

>  <Formula> (1,818)
C25H25F3N4O4

>  <MolWeight> (1,818)
502.4856096

>  <Cat> (1,818)
S8745

>  <Name> (1,818)
Naporafenib (LXH254)

>  <Synonyms> (1,818)
N/A

>  <Target> (1,818)
Raf

>  <Form> (1,818)
Free Base

>  <CAS> (1,818)
1800398-38-2

>  <URL> (1,818)
http://www.selleckchem.com/products/lxh254.html

$$$$

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>  <Mol_ID> (1,819)
4156

>  <Formula> (1,819)
C22H18N4

>  <MolWeight> (1,819)
338.40512

>  <Cat> (1,819)
S8749

>  <Name> (1,819)
MBQ-167

>  <Synonyms> (1,819)
N/A

>  <Target> (1,819)
Rho

>  <Form> (1,819)
Free Base

>  <CAS> (1,819)
2097938-73-1

>  <URL> (1,819)
http://www.selleckchem.com/products/mbq-167.html

$$$$

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>  <Mol_ID> (1,820)
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>  <Formula> (1,820)
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>  <MolWeight> (1,820)
450.4574096

>  <Cat> (1,820)
S8752

>  <Name> (1,820)
leniolisib (CDZ 173)

>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
PI3K

>  <Form> (1,820)
Free Base

>  <CAS> (1,820)
1354690-24-6

>  <URL> (1,820)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

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Free Base

>  <CAS> (1,821)
2375193-43-2

>  <URL> (1,821)
http://www.selleckchem.com/products/xrk3f2.html

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4165

>  <Formula> (1,822)
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>  <MolWeight> (1,822)
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IITZ-01

>  <Synonyms> (1,822)
N/A

>  <Target> (1,822)
Autophagy

>  <Form> (1,822)
Free Base

>  <CAS> (1,822)
1807988-47-1

>  <URL> (1,822)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (1,823)
4166

>  <Formula> (1,823)
C19H15ClN2O4S2

>  <MolWeight> (1,823)
434.9164

>  <Cat> (1,823)
S8770

>  <Name> (1,823)
Lanifibranor (IVA-337)

>  <Synonyms> (1,823)
N/A

>  <Target> (1,823)
PPAR

>  <Form> (1,823)
Free Base

>  <CAS> (1,823)
927961-18-0

>  <URL> (1,823)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (1,824)
4167

>  <Formula> (1,824)
C23H32N2O2

>  <MolWeight> (1,824)
368.51238

>  <Cat> (1,824)
S8771

>  <Name> (1,824)
IDF-11774

>  <Synonyms> (1,824)
N/A

>  <Target> (1,824)
HIF

>  <Form> (1,824)
Free Base

>  <CAS> (1,824)
1429054-28-3

>  <URL> (1,824)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,825)
4168

>  <Formula> (1,825)
C6H12O5

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164.15648

>  <Cat> (1,825)
S9002

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L-Fucose

>  <Synonyms> (1,825)
6-Deoxy-L-Galactose, L-fucopyranose

>  <Target> (1,825)
Others

>  <Form> (1,825)
free base

>  <CAS> (1,825)
2438-80-4

>  <URL> (1,825)
https://www.selleckchem.com/products/l-fucose.html

$$$$
S9003 (R)-(-)-Mandelic acid.cdx
csChFnd80/04192409502D

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4169

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C8H8O3

>  <MolWeight> (1,826)
152.14732

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S9003

>  <Name> (1,826)
(R)-(-)-Mandelic acid

>  <Synonyms> (1,826)
(R)-a-Hydroxy-benzeneacetic acid; (R)-2-Hydroxy-2-phenylacetic acid; (R)-2-Phenylglycolic acid

>  <Target> (1,826)
Others

>  <Form> (1,826)
free base

>  <CAS> (1,826)
611-71-2

>  <URL> (1,826)
https://www.selleckchem.com/products/mandelic-acid.html

$$$$
S9006 Perillartine.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,827)
4170

>  <Formula> (1,827)
C10H15NO

>  <MolWeight> (1,827)
165.2322

>  <Cat> (1,827)
S9006

>  <Name> (1,827)
Perillartine

>  <Synonyms> (1,827)
Perilla sugar, Peryllartine

>  <Target> (1,827)
Taste Receptor

>  <Form> (1,827)
free base

>  <CAS> (1,827)
30950-27-7

>  <URL> (1,827)
https://www.selleckchem.com/products/perillartine.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    2.2150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4046    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    4.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357    3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    7.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    9.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    7.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,828)
4171

>  <Formula> (1,828)
C10H13N5O4

>  <MolWeight> (1,828)
267.24132

>  <Cat> (1,828)
S9007

>  <Name> (1,828)
2'-Deoxyguanosine monohydrate

>  <Synonyms> (1,828)
2'-Deoxy-D-guanosine

>  <Target> (1,828)
Others

>  <Form> (1,828)
free base

>  <CAS> (1,828)
961-07-9

>  <URL> (1,828)
https://www.selleckchem.com/products/2-deoxyguanosine-monohydrate.html

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/04192409502D

 48 52  0  0  0  0  0  0  0  0999 V2000
   10.9354    3.4844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1564    4.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7143    4.1842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8764    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    5.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5754    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0354    3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7143    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543    6.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354    6.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5754    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932    2.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2876    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120    4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543    7.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    7.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9109    9.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8709    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7964    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1997    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    3.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    1.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4208    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997    6.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    4.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2057    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4265    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    3.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4265    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910    5.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7132    6.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    6.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    0.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 45  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 46  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 47  1  6  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 48  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 18 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 29  1  1  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  6  0  0  0
 37 40  1  0  0  0  0
 37 41  1  1  0  0  0
 38 42  1  1  0  0  0
 38 40  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,829)
4176

>  <Formula> (1,829)
C36H62O8

>  <MolWeight> (1,829)
622.87268

>  <Cat> (1,829)
S9023

>  <Name> (1,829)
20S-Ginsenoside Rh2

>  <Synonyms> (1,829)
(3b, 12b)-12, 20-Dihydroxydammar-24-en-3-yl b-D-glucopyranoside; ¦¤20(22)-Ginsenoside Rg6; (20E)-Ginsenoside F4

>  <Target> (1,829)
Immunology & Inflammation related

>  <Form> (1,829)
free base

>  <CAS> (1,829)
78214-33-2

>  <URL> (1,829)
https://www.selleckchem.com/products/20s-ginsenoside-rh2.html

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/04192409502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1879   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1890    7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    3.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    7.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 15  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 26 28  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  6  0  0  0
  5 36  1  1  0  0  0
  1 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,830)
4181

>  <Formula> (1,830)
C25H24O12

>  <MolWeight> (1,830)
516.45086

>  <Cat> (1,830)
S9034

>  <Name> (1,830)
Isochlorogenic acid C

>  <Synonyms> (1,830)
3,4-Dicaffeoylquinic acid; 4,5-Dicaffeoylquinic acid

>  <Target> (1,830)
ROS

>  <Form> (1,830)
free base

>  <CAS> (1,830)
57378-72-0

>  <URL> (1,830)
https://www.selleckchem.com/products/isochlorogenic-acid-c.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.1072    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4901    6.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    7.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9208    5.4843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1079    4.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    6.0809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0890    7.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    7.6827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8600    9.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    4.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8494    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2121    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6371    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    9.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    9.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9134   10.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9032   10.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   10.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6178   11.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6278   12.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   12.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5710   11.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 13  1  1  0  0  0
  1 13  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 27 34  2  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,831)
4182

>  <Formula> (1,831)
C23H28O11

>  <MolWeight> (1,831)
480.46182

>  <Cat> (1,831)
S9039

>  <Name> (1,831)
Albiflorin

>  <Synonyms> (1,831)
OA10410

>  <Target> (1,831)
5-HT Receptor

>  <Form> (1,831)
free base

>  <CAS> (1,831)
39011-90-0

>  <URL> (1,831)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9050 Boldine.cdx
csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,832)
4187

>  <Formula> (1,832)
C19H21NO4

>  <MolWeight> (1,832)
327.37434

>  <Cat> (1,832)
S9050

>  <Name> (1,832)
Boldine

>  <Synonyms> (1,832)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (1,832)
Adrenergic Receptor

>  <Form> (1,832)
free base

>  <CAS> (1,832)
476-70-0

>  <URL> (1,832)
https://www.selleckchem.com/products/boldine.html

$$$$
S9052 Auraptene.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3382    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7644    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9767    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,833)
4189

>  <Formula> (1,833)
C19H22O3

>  <MolWeight> (1,833)
298.37618

>  <Cat> (1,833)
S9052

>  <Name> (1,833)
Auraptene

>  <Synonyms> (1,833)
7-geranyloxycoumarin

>  <Target> (1,833)
Immunology & Inflammation related,Interleukins,MMP

>  <Form> (1,833)
free base

>  <CAS> (1,833)
495-02-3

>  <URL> (1,833)
https://www.selleckchem.com/products/auraptene.html

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/04192409502D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6566    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    3.4964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8856    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5405    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5973    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    7.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383    1.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5973    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    8.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    7.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3795    4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    5.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    7.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8089    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 11  2  2  0  0  0  0
 14  3  2  0  0  0  0
 28  3  1  0  0  0  0
  5  4  1  6  0  0  0
 21  4  2  0  0  0  0
 29  4  1  0  0  0  0
  5 10  1  0  0  0  0
 15  5  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
 23  8  1  0  0  0  0
 25 11  1  0  0  0  0
 12 18  1  0  0  0  0
 16 12  2  0  0  0  0
 32 12  1  0  0  0  0
 13 20  1  0  0  0  0
 31 13  1  0  0  0  0
 13 17  2  0  0  0  0
 24 14  1  0  0  0  0
 34 14  1  0  0  0  0
 19 15  1  0  0  0  0
 36 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 35 17  1  0  0  0  0
 18 19  2  0  0  0  0
 30 19  1  0  0  0  0
 20 25  2  0  0  0  0
 23 24  2  0  0  0  0
 33 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,834)
4192

>  <Formula> (1,834)
C26H22O10

>  <MolWeight> (1,834)
494.44688

>  <Cat> (1,834)
S9055

>  <Name> (1,834)
Salvianolic acid A

>  <Synonyms> (1,834)
Dan Phenolic Acid A

>  <Target> (1,834)
Immunology & Inflammation related

>  <Form> (1,834)
free base

>  <CAS> (1,834)
96574-01-5

>  <URL> (1,834)
https://www.selleckchem.com/products/salvianolic-acid-a.html

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/04192409502D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6407   11.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.6780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    8.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0019    9.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    7.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    7.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1601    3.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,835)
4198

>  <Formula> (1,835)
C27H32O16

>  <MolWeight> (1,835)
612.53338

>  <Cat> (1,835)
S9061

>  <Name> (1,835)
Hydroxy safflor yellow A

>  <Synonyms> (1,835)
2, 4-Di-b-D-glucopyranosyl-3, 4, 5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2, 5-cyclohexadien-1-one; Safflomin A

>  <Target> (1,835)
Immunology & Inflammation related

>  <Form> (1,835)
free base

>  <CAS> (1,835)
78281-02-4

>  <URL> (1,835)
https://www.selleckchem.com/products/hydroxy-safflor-yellow-a.html

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,836)
4199

>  <Formula> (1,836)
C6H13NO3

>  <MolWeight> (1,836)
147.17232

>  <Cat> (1,836)
S9062

>  <Name> (1,836)
4-Hydroxyisoleucine

>  <Synonyms> (1,836)
(2S, 3R)-2-Amino-4-hydroxy-3-methylpentanoic acid

>  <Target> (1,836)
Others

>  <Form> (1,836)
free base

>  <CAS> (1,836)
781658-23-9

>  <URL> (1,836)
https://www.selleckchem.com/products/4-hydroxyisoleucine.html

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,837)
4204

>  <Formula> (1,837)
C51H82O21

>  <MolWeight> (1,837)
1031.18418

>  <Cat> (1,837)
S9067

>  <Name> (1,837)
Pseudoprotodioscin

>  <Synonyms> (1,837)
OP31761

>  <Target> (1,837)
Immunology & Inflammation related,MicroRNA,SREBP

>  <Form> (1,837)
free base

>  <CAS> (1,837)
102115-79-7

>  <URL> (1,837)
https://www.selleckchem.com/products/pseudoprotodioscin.html

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/04192409502D

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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147    1.1009    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
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 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,838)
4206

>  <Formula> (1,838)
C20H20ClNO4

>  <MolWeight> (1,838)
373.8301

>  <Cat> (1,838)
S9069

>  <Name> (1,838)
Jatrorrhizine chloride

>  <Synonyms> (1,838)
Neprotine chloride, Yatrorhizine chloride

>  <Target> (1,838)
AChR

>  <CAS> (1,838)
6681-15-8

>  <URL> (1,838)
https://www.selleckchem.com/products/jatrorrhizine-chloride.html

$$$$
S9071 Nootkatone.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6371    2.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,839)
4208

>  <Formula> (1,839)
C15H22O

>  <MolWeight> (1,839)
218.33458

>  <Cat> (1,839)
S9071

>  <Name> (1,839)
Nootkatone

>  <Target> (1,839)
Immunology & Inflammation related

>  <Form> (1,839)
free base

>  <CAS> (1,839)
4674-50-4

>  <URL> (1,839)
https://www.selleckchem.com/products/nootkatone.html

$$$$
S9072 Sweroside.cdx
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  2  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  2 10  1  1  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  9  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 10  1  1  0  0  0
  6 13  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 23  8  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
  9 21  1  6  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 12 24  1  1  0  0  0
 14 16  1  6  0  0  0
 22 15  1  0  0  0  0
 20 16  2  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,840)
4209

>  <Formula> (1,840)
C16H22O9

>  <MolWeight> (1,840)
358.34048

>  <Cat> (1,840)
S9072

>  <Name> (1,840)
Sweroside

>  <Synonyms> (1,840)
FS73846

>  <Target> (1,840)
Fungal,Immunology & Inflammation related

>  <Form> (1,840)
free base

>  <CAS> (1,840)
14215-86-2

>  <URL> (1,840)
https://www.selleckchem.com/products/sweroside.html

$$$$
S9075 Mulberroside A.cdx
csChFnd80/04192409502D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3992    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3992    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8242    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    4.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1868    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 38  1  0  0  0  0
 30 29  1  1  0  0  0
 25 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,841)
4211

>  <Formula> (1,841)
C26H32O14

>  <MolWeight> (1,841)
568.52388

>  <Cat> (1,841)
S9075

>  <Name> (1,841)
Mulberroside A

>  <Synonyms> (1,841)
FM74212

>  <Target> (1,841)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (1,841)
free base

>  <CAS> (1,841)
102841-42-9

>  <URL> (1,841)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9079 Ginsenoside Rb2.cdx
csChFnd80/04192409502D

 78 85  0  0  0  0  0  0  0  0999 V2000
   14.4238    7.5955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6551    8.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1833    8.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4238    6.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4238    8.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6551    9.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9903    7.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6551    6.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    7.6523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1833    9.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1833    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0377   10.1148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4428   10.4274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7862    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    6.2129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7493    8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    9.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5301   11.4027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4903   11.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7493    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    7.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0322   12.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9224   11.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6589   12.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    6.2697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3837    4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327    4.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9715   13.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4623   12.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6454   13.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2179   14.9921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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C53H90O22

>  <MolWeight> (1,842)
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>  <Cat> (1,842)
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>  <Name> (1,842)
Ginsenoside Rb2

>  <Synonyms> (1,842)
Ginsenoside C

>  <Target> (1,842)
Others

>  <Form> (1,842)
free base

>  <CAS> (1,842)
11021-13-9

>  <URL> (1,842)
https://www.selleckchem.com/products/ginsenoside-rb2.html

$$$$
S9082 Manninotriose.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,843)
4218

>  <Formula> (1,843)
C18H32O16

>  <MolWeight> (1,843)
504.43708

>  <Cat> (1,843)
S9082

>  <Name> (1,843)
Manninotriose

>  <Target> (1,843)
Others

>  <Form> (1,843)
free base

>  <CAS> (1,843)
13382-86-0

>  <URL> (1,843)
https://www.selleckchem.com/products/manninotriose.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/04192409502D

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4220

>  <Formula> (1,844)
C27H30O14

>  <MolWeight> (1,844)
578.5187

>  <Cat> (1,844)
S9084

>  <Name> (1,844)
Rhoifolin

>  <Synonyms> (1,844)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (1,844)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,844)
free base

>  <CAS> (1,844)
17306-46-6

>  <URL> (1,844)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,845)
4222

>  <Formula> (1,845)
C18H29NO3

>  <MolWeight> (1,845)
307.42776

>  <Cat> (1,845)
S9086

>  <Name> (1,845)
Dihydrocapsaicin

>  <Synonyms> (1,845)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (1,845)
TRP Channel

>  <Form> (1,845)
free base

>  <CAS> (1,845)
19408-84-5

>  <URL> (1,845)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
 20 21  2  0  0  0  0
 22 25  2  0  0  0  0
 27 19  2  0  0  0  0
 18 28  2  0  0  0  0
 15 30  2  0  0  0  0
 31 12  2  0  0  0  0
  1  6  1  6  0  0  0
  1  2  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10  4  1  0  0  0  0
  4 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5 32  1  1  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,846)
4224

>  <Formula> (1,846)
C22H22O10

>  <MolWeight> (1,846)
446.40408

>  <Cat> (1,846)
S9088

>  <Name> (1,846)
Calycosin-7-O-beta-D-glucoside

>  <Target> (1,846)
Immunology & Inflammation related

>  <Form> (1,846)
free base

>  <CAS> (1,846)
20633-67-4

>  <URL> (1,846)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2747    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 26  1  6  0  0  0
 10  4  1  0  0  0  0
  6  4  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
 16  6  1  0  0  0  0
 12  7  2  0  0  0  0
 15  7  1  0  0  0  0
 18  9  1  0  0  0  0
 11  9  2  0  0  0  0
 14 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 11  1  0  0  0  0
 13 15  1  0  0  0  0
 23 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,847)
4225

>  <Formula> (1,847)
C20H24NO4+

>  <MolWeight> (1,847)
342.40886

>  <Cat> (1,847)
S9089

>  <Name> (1,847)
Magnoflorine

>  <Synonyms> (1,847)
Escholin, Thalictrin

>  <Target> (1,847)
Tyrosinase

>  <Form> (1,847)
free base

>  <CAS> (1,847)
2141-09-5

>  <URL> (1,847)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9092 Norisoboldine.cdx
csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.8494    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0882    4.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599    0.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    5.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    0.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    3.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    7.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  3  2  0  0  0  0
 10  4  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
  5 24  1  6  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 16  6  1  0  0  0  0
 21  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13  8  2  0  0  0  0
 11  9  2  0  0  0  0
 17  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 20 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 22 17  1  0  0  0  0
 18 21  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,848)
4228

>  <Formula> (1,848)
C18H19NO4

>  <MolWeight> (1,848)
313.34776

>  <Cat> (1,848)
S9092

>  <Name> (1,848)
Norisoboldine

>  <Synonyms> (1,848)
Laurelliptine

>  <Target> (1,848)
AhR

>  <Form> (1,848)
free base

>  <CAS> (1,848)
23599-69-1

>  <URL> (1,848)
https://www.selleckchem.com/products/norisoboldine.html

$$$$
S9094 Pogostone.cdx
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6327    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  2  0  0  0  0
  4  3  1  0  0  0  0
 10  3  1  0  0  0  0
  6  4  2  0  0  0  0
  5  6  1  0  0  0  0
 13  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,849)
4230

>  <Formula> (1,849)
C12H16O4

>  <MolWeight> (1,849)
224.25304

>  <Cat> (1,849)
S9094

>  <Name> (1,849)
Pogostone

>  <Target> (1,849)
Anti-infection

>  <Form> (1,849)
free base

>  <CAS> (1,849)
23800-56-8

>  <URL> (1,849)
https://www.selleckchem.com/products/pogostone.html

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,850)
4233

>  <Formula> (1,850)
C20H22O4

>  <MolWeight> (1,850)
326.38628

>  <Cat> (1,850)
S9098

>  <Name> (1,850)
Dehydrodiisoeugenol

>  <Target> (1,850)
Immunology & Inflammation related

>  <Form> (1,850)
free base

>  <CAS> (1,850)
2680-81-1

>  <URL> (1,850)
https://www.selleckchem.com/products/dehydrodiisoeugenol.html

$$$$
S9099 Orientin.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,851)
4234

>  <Formula> (1,851)
C21H20O11

>  <MolWeight> (1,851)
448.3769

>  <Cat> (1,851)
S9099

>  <Name> (1,851)
Orientin

>  <Synonyms> (1,851)
Lutexin, Luteolin-8-glucoside

>  <Target> (1,851)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (1,851)
free base

>  <CAS> (1,851)
28608-75-5

>  <URL> (1,851)
https://www.selleckchem.com/products/orientin.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,852)
4235

>  <Formula> (1,852)
C14H16O3

>  <MolWeight> (1,852)
232.27504

>  <Cat> (1,852)
S9100

>  <Name> (1,852)
Fraxinellone

>  <Target> (1,852)
Immunology & Inflammation related

>  <Form> (1,852)
free base

>  <CAS> (1,852)
28808-62-0

>  <URL> (1,852)
https://www.selleckchem.com/products/fraxinellone.html

$$$$
S9102 Magnolin.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,853)
4237

>  <Formula> (1,853)
C23H28O7

>  <MolWeight> (1,853)
416.46422

>  <Cat> (1,853)
S9102

>  <Name> (1,853)
Magnolin

>  <Target> (1,853)
ERK

>  <CAS> (1,853)
31008-18-1

>  <URL> (1,853)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9105 Ginsenoside CK.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,854)
4238

>  <Formula> (1,854)
C36H62O8

>  <MolWeight> (1,854)
622.87268

>  <Cat> (1,854)
S9105

>  <Name> (1,854)
Ginsenoside CK

>  <Target> (1,854)
Immunology & Inflammation related

>  <Form> (1,854)
free base

>  <CAS> (1,854)
39262-14-1

>  <URL> (1,854)
https://www.selleckchem.com/products/ginsenoside-ck.html

$$$$
S9106 Eleutheroside E.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,855)
4239

>  <Formula> (1,855)
C34H46O18

>  <MolWeight> (1,855)
742.71824

>  <Cat> (1,855)
S9106

>  <Name> (1,855)
Eleutheroside E

>  <Target> (1,855)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (1,855)
free base

>  <CAS> (1,855)
39432-56-9

>  <URL> (1,855)
https://www.selleckchem.com/products/eleutheroside-e.html

$$$$
S9107 Glycitein.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,856)
4240

>  <Formula> (1,856)
C16H12O5

>  <MolWeight> (1,856)
284.26348

>  <Cat> (1,856)
S9107

>  <Name> (1,856)
Glycitein

>  <Target> (1,856)
ROS

>  <Form> (1,856)
free base

>  <CAS> (1,856)
40957-83-3

>  <URL> (1,856)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9109 1-Kestose.cdx
csChFnd80/04192409502D

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  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  1  0  0  0
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M  END
>  <Mol_ID> (1,857)
4242

>  <Formula> (1,857)
C18H32O16

>  <MolWeight> (1,857)
504.43708

>  <Cat> (1,857)
S9109

>  <Name> (1,857)
1-Kestose

>  <Synonyms> (1,857)
1F-beta-D-Fructosylsucrose

>  <Target> (1,857)
Others

>  <Form> (1,857)
free base

>  <CAS> (1,857)
470-69-9

>  <URL> (1,857)
https://www.selleckchem.com/products/1-kestose.html

$$$$
S9110 Morin.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,858)
4243

>  <Formula> (1,858)
C15H10O7

>  <MolWeight> (1,858)
302.2357

>  <Cat> (1,858)
S9110

>  <Name> (1,858)
Morin

>  <Synonyms> (1,858)
Al-Morin, Aurantica, Calico Yellow, Toxylon pomiferum

>  <Target> (1,858)
Others

>  <Form> (1,858)
free base

>  <CAS> (1,858)
480-16-0

>  <URL> (1,858)
https://www.selleckchem.com/products/morin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,859)
4244

>  <Formula> (1,859)
C16H12O7

>  <MolWeight> (1,859)
316.26228

>  <Cat> (1,859)
S9111

>  <Name> (1,859)
Isorhamnetin

>  <Synonyms> (1,859)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (1,859)
Tyrosinase

>  <Form> (1,859)
free base

>  <CAS> (1,859)
480-19-3

>  <URL> (1,859)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/04192409502D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9085    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    4.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3161    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3161    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5169    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5349    9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1179   10.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
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 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 31 27  1  6  0  0  0
 28 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  1  0  0  0
 37 38  1  0  0  0  0
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M  END
>  <Mol_ID> (1,860)
4245

>  <Formula> (1,860)
C27H30O14

>  <MolWeight> (1,860)
578.5187

>  <Cat> (1,860)
S9112

>  <Name> (1,860)
Kaempferitrin

>  <Synonyms> (1,860)
Lespenefril, Lespedin, Lespenephryl, Kaempferol 3,7-dirhamnoside

>  <Target> (1,860)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,860)
free base

>  <CAS> (1,860)
482-38-2

>  <URL> (1,860)
https://www.selleckchem.com/products/kaempferitrin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/04192409502D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,861)
4247

>  <Formula> (1,861)
C44H70O16

>  <MolWeight> (1,861)
855.017

>  <Cat> (1,861)
S9114

>  <Name> (1,861)
Polyphyllin I

>  <Target> (1,861)
JNK

>  <Form> (1,861)
free base

>  <CAS> (1,861)
50773-41-6

>  <URL> (1,861)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9122 Tectorigenin.cdx
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,862)
4253

>  <Formula> (1,862)
C16H12O6

>  <MolWeight> (1,862)
300.26288

>  <Cat> (1,862)
S9122

>  <Name> (1,862)
Tectorigenin

>  <Target> (1,862)
Bacterial,Estrogen/progestogen Receptor

>  <Form> (1,862)
free base

>  <CAS> (1,862)
548-77-6

>  <URL> (1,862)
https://www.selleckchem.com/products/tectorigenin.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,863)
4254

>  <Formula> (1,863)
C15H12O6

>  <MolWeight> (1,863)
288.25218

>  <Cat> (1,863)
S9123

>  <Name> (1,863)
Eriodictyol

>  <Target> (1,863)
Immunology & Inflammation related

>  <Form> (1,863)
free base

>  <CAS> (1,863)
552-58-9

>  <URL> (1,863)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9125 Apigetrin.cdx
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,864)
4255

>  <Formula> (1,864)
C21H20O10

>  <MolWeight> (1,864)
432.3775

>  <Cat> (1,864)
S9125

>  <Name> (1,864)
Apigetrin

>  <Synonyms> (1,864)
Cosmetin, Cosmosioside, Thalictiin, Cosmosin, Apigenin 7-glucoside

>  <Target> (1,864)
Immunology & Inflammation related

>  <Form> (1,864)
free base

>  <CAS> (1,864)
578-74-5

>  <URL> (1,864)
https://www.selleckchem.com/products/apigetrin.html

$$$$
S9127 Carnosol.cdx
csChFnd80/04192409502D

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    2.5081    0.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 13 10  1  1  0  0  0
 12 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,865)
4257

>  <Formula> (1,865)
C20H26O4

>  <MolWeight> (1,865)
330.41804

>  <Cat> (1,865)
S9127

>  <Name> (1,865)
Carnosol

>  <Target> (1,865)
Immunology & Inflammation related

>  <Form> (1,865)
free base

>  <CAS> (1,865)
5957-80-2

>  <URL> (1,865)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/04192409502D

 49 53  0  0  0  0  0  0  0  0999 V2000
    6.0723    8.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8676    9.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2977    9.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6351    8.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8676   10.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   10.4339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6339    8.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977    7.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6351    6.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4096    9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1842    6.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5096    4.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    4.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3443   12.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   12.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9546    2.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217    4.9089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118   11.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    2.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4610    4.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2217    6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6468   11.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    2.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1385    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    4.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6964   10.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102    2.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960   11.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4325    9.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    9.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    7.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6629    5.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550    9.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 45  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 46  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
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  5 13  1  1  0  0  0
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  7 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 47  1  1  0  0  0
  8 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 11  1  0  0  0  0
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 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  6  0  0  0
 22 17  1  1  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  1  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  1  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  6  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  1  0  0  0
 34 39  1  1  0  0  0
 34 37  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  6  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,866)
4258

>  <Formula> (1,866)
C36H62O9

>  <MolWeight> (1,866)
638.87208

>  <Cat> (1,866)
S9129

>  <Name> (1,866)
20(S)-Ginsenoside Rh1

>  <Synonyms> (1,866)
Prosapogenin A2, Sanchinoside B2, Sanchinoside Rh1

>  <Target> (1,866)
Immunology & Inflammation related,Interleukins,PPAR,TNF-alpha

>  <Form> (1,866)
free base

>  <CAS> (1,866)
63223-86-9

>  <URL> (1,866)
https://www.selleckchem.com/products/20-s-ginsenoside-rh1.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/04192409502D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,867)
4261

>  <Formula> (1,867)
C22H18O12

>  <MolWeight> (1,867)
474.37112

>  <Cat> (1,867)
S9133

>  <Name> (1,867)
Chicoric acid

>  <Synonyms> (1,867)
Dicaffeoyltartaric acid

>  <Target> (1,867)
Others

>  <Form> (1,867)
free base

>  <CAS> (1,867)
70831-56-0

>  <URL> (1,867)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9134 Spinosin.cdx
csChFnd80/04192409502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.3281    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,868)
4262

>  <Formula> (1,868)
C28H32O15

>  <MolWeight> (1,868)
608.54468

>  <Cat> (1,868)
S9134

>  <Name> (1,868)
Spinosin

>  <Synonyms> (1,868)
Flavoayamenin

>  <Target> (1,868)
Others

>  <Form> (1,868)
free base

>  <CAS> (1,868)
72063-39-9

>  <URL> (1,868)
https://www.selleckchem.com/products/spinosin.html

$$$$
S9137 Erianin.cdx
csChFnd80/04192409502D

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  8  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,869)
4265

>  <Formula> (1,869)
C18H22O5

>  <MolWeight> (1,869)
318.36428

>  <Cat> (1,869)
S9137

>  <Name> (1,869)
Erianin

>  <Target> (1,869)
IDO/TDO

>  <Form> (1,869)
free base

>  <CAS> (1,869)
95041-90-0

>  <URL> (1,869)
https://www.selleckchem.com/products/erianin.html

$$$$
S9140 Pulegone.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,870)
4268

>  <Formula> (1,870)
C10H16O

>  <MolWeight> (1,870)
152.23344

>  <Cat> (1,870)
S9140

>  <Name> (1,870)
Pulegone

>  <Target> (1,870)
TRP Channel

>  <Form> (1,870)
free base

>  <CAS> (1,870)
89-82-7

>  <URL> (1,870)
https://www.selleckchem.com/products/pulegone.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/04192409502D

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    6.2044    5.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,871)
4283

>  <Formula> (1,871)
C17H16O4

>  <MolWeight> (1,871)
284.30654

>  <Cat> (1,871)
S9162

>  <Name> (1,871)
Rubimaillin

>  <Synonyms> (1,871)
Mollugin

>  <Target> (1,871)
Acyltransferase

>  <CAS> (1,871)
55481-88-4

>  <URL> (1,871)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,872)
4284

>  <Formula> (1,872)
C15H14O4

>  <MolWeight> (1,872)
258.26926

>  <Cat> (1,872)
S9163

>  <Name> (1,872)
Rhapontigenin

>  <Synonyms> (1,872)
Protigenin

>  <Target> (1,872)
P450 (e.g. CYP17)

>  <Form> (1,872)
free base

>  <CAS> (1,872)
500-65-2

>  <URL> (1,872)
https://www.selleckchem.com/products/rhapontigenin.html

$$$$
S9164 Curdione.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,873)
4285

>  <Formula> (1,873)
C15H24O2

>  <MolWeight> (1,873)
236.34986

>  <Cat> (1,873)
S9164

>  <Name> (1,873)
Curdione

>  <Target> (1,873)
Others

>  <Form> (1,873)
free base

>  <CAS> (1,873)
13657-68-6

>  <URL> (1,873)
https://www.selleckchem.com/products/curdione.html

$$$$
S9170 Engeletin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,874)
4289

>  <Formula> (1,874)
C21H22O10

>  <MolWeight> (1,874)
434.39338

>  <Cat> (1,874)
S9170

>  <Name> (1,874)
Engeletin

>  <Synonyms> (1,874)
Dihydrokaempferol 3-rhamnoside

>  <Target> (1,874)
NF-¦ÊB

>  <Form> (1,874)
free base

>  <CAS> (1,874)
572-31-6

>  <URL> (1,874)
https://www.selleckchem.com/products/engeletin.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/04192409502D

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    7.2746    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
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 13  6  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,875)
4291

>  <Formula> (1,875)
C20H24NO4+

>  <MolWeight> (1,875)
342.40886

>  <Cat> (1,875)
S9172

>  <Name> (1,875)
Phellodendrine

>  <Target> (1,875)
Immunology & Inflammation related

>  <Form> (1,875)
free base

>  <CAS> (1,875)
6873-13-8

>  <URL> (1,875)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/04192409502D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4221    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,876)
4293

>  <Formula> (1,876)
C11H6O4

>  <MolWeight> (1,876)
202.16294

>  <Cat> (1,876)
S9174

>  <Name> (1,876)
Xanthotoxol

>  <Synonyms> (1,876)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (1,876)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (1,876)
free base

>  <CAS> (1,876)
2009-24-7

>  <URL> (1,876)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9176 Pimpinellin.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,877)
4294

>  <Formula> (1,877)
C13H10O5

>  <MolWeight> (1,877)
246.2155

>  <Cat> (1,877)
S9176

>  <Name> (1,877)
Pimpinellin

>  <Target> (1,877)
GABA Receptor

>  <CAS> (1,877)
131-12-4

>  <URL> (1,877)
https://www.selleckchem.com/products/pimpinellin.html

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/04192409502D

 25 24  0  0  0  0  0  0  0  0999 V2000
   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    4.9032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5348    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,878)
4295

>  <Formula> (1,878)
C17H24N2O5S

>  <MolWeight> (1,878)
368.44786

>  <Cat> (1,878)
S9178

>  <Name> (1,878)
Sinapine thiocyanate

>  <Target> (1,878)
Others

>  <Form> (1,878)
free base

>  <CAS> (1,878)
7431-77-8

>  <URL> (1,878)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9183 Ruscogenin.cdx
csChFnd80/04192409502D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.6150    4.8973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16 20  1  0  0  0  0
 16 36  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,879)
4300

>  <Formula> (1,879)
C27H42O4

>  <MolWeight> (1,879)
430.61998

>  <Cat> (1,879)
S9183

>  <Name> (1,879)
Ruscogenin

>  <Target> (1,879)
Immunology & Inflammation related

>  <Form> (1,879)
free base

>  <CAS> (1,879)
472-11-7

>  <URL> (1,879)
https://www.selleckchem.com/products/ruscogenin.html

$$$$
S9186 Liensinine perchlorate.cdx
csChFnd80/04192409502D

 50 54  0  0  0  0  0  0  0  0999 V2000
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 13  6  1  0  0  0  0
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 40 26  1  0  0  0  0
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 31 28  1  0  0  0  0
 29 32  1  0  0  0  0
 35 30  2  0  0  0  0
 35 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 36 43  2  0  0  0  0
 47 36  1  0  0  0  0
 44 36  1  0  0  0  0
 50 37  1  0  0  0  0
 49 38  1  0  0  0  0
 48 39  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,880)
4303

>  <Formula> (1,880)
C37H43ClN2O10

>  <MolWeight> (1,880)
711.19772

>  <Cat> (1,880)
S9186

>  <Name> (1,880)
Liensinine perchlorate

>  <Target> (1,880)
Others

>  <Form> (1,880)
free base

>  <CAS> (1,880)
2385-63-9

>  <URL> (1,880)
https://www.selleckchem.com/products/liensinine-perchlorate.html

$$$$
S9189 Oroxin A.cdx
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
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 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 26 27  1  6  0  0  0
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 28 30  1  1  0  0  0
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M  END
>  <Mol_ID> (1,881)
4305

>  <Formula> (1,881)
C21H20O10

>  <MolWeight> (1,881)
432.3775

>  <Cat> (1,881)
S9189

>  <Name> (1,881)
Oroxin A

>  <Synonyms> (1,881)
Baicalein 7-O-glucoside

>  <Target> (1,881)
PPAR

>  <Form> (1,881)
free base

>  <CAS> (1,881)
57396-78-8

>  <URL> (1,881)
https://www.selleckchem.com/products/oroxin-a.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/04192409502D

 42 46  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (1,882)
4306

>  <Formula> (1,882)
C27H30O15

>  <MolWeight> (1,882)
594.5181

>  <Cat> (1,882)
S9190

>  <Name> (1,882)
Oroxin B

>  <Synonyms> (1,882)
Hypocretin-2

>  <Target> (1,882)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (1,882)
free base

>  <CAS> (1,882)
114482-86-9

>  <URL> (1,882)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9194 Toddalolactone.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,883)
4308

>  <Formula> (1,883)
C16H20O6

>  <MolWeight> (1,883)
308.3264

>  <Cat> (1,883)
S9194

>  <Name> (1,883)
Toddalolactone

>  <Target> (1,883)
PAI-1

>  <Form> (1,883)
Toddalolactone

>  <CAS> (1,883)
483-90-9

>  <URL> (1,883)
https://www.selleckchem.com/products/toddalolactone.html

$$$$
S9195 Maltotetraose.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,884)
4309

>  <Formula> (1,884)
C24H42O21

>  <MolWeight> (1,884)
666.57768

>  <Cat> (1,884)
S9195

>  <Name> (1,884)
Maltotetraose

>  <Target> (1,884)
Others

>  <Form> (1,884)
free base

>  <CAS> (1,884)
34612-38-9

>  <URL> (1,884)
https://www.selleckchem.com/products/maltotetraose.html

$$$$
S9196 Calceolarioside B.cdx
csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,885)
4310

>  <Formula> (1,885)
C23H26O11

>  <MolWeight> (1,885)
478.44594

>  <Cat> (1,885)
S9196

>  <Name> (1,885)
Calceolarioside B

>  <Synonyms> (1,885)
Nuomioside A

>  <Target> (1,885)
Aldose Reductase

>  <Form> (1,885)
free base

>  <CAS> (1,885)
105471-98-5

>  <URL> (1,885)
https://www.selleckchem.com/products/calceolarioside-b.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,886)
4312

>  <Formula> (1,886)
C16H12O5

>  <MolWeight> (1,886)
284.26348

>  <Cat> (1,886)
S9204

>  <Name> (1,886)
Oroxylin A

>  <Synonyms> (1,886)
6-Methoxybaicalein

>  <Target> (1,886)
Immunology & Inflammation related

>  <Form> (1,886)
free base

>  <CAS> (1,886)
480-11-5

>  <URL> (1,886)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9209 Tritetradecanoin.cdx
csChFnd80/04192409502D

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4315

>  <Formula> (1,887)
C45H86O6

>  <MolWeight> (1,887)
723.16074

>  <Cat> (1,887)
S9209

>  <Name> (1,887)
Tritetradecanoin

>  <Target> (1,887)
Others

>  <Form> (1,887)
free base

>  <CAS> (1,887)
555-45-3

>  <URL> (1,887)
https://www.selleckchem.com/products/tritetradecanoin.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,888)
4322

>  <Formula> (1,888)
C10H10O3

>  <MolWeight> (1,888)
178.1846

>  <Cat> (1,888)
S9221

>  <Name> (1,888)
Ferulaldehyde

>  <Synonyms> (1,888)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (1,888)
Heme Oxygenase

>  <Form> (1,888)
free base

>  <CAS> (1,888)
458-36-6

>  <URL> (1,888)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$

csChFnd80/04192409502D

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4326

>  <Formula> (1,889)
C16H11N3O2

>  <MolWeight> (1,889)
277.27744

>  <Cat> (1,889)
S2009

>  <Name> (1,889)
Indirubin-3'-monoxime

>  <Synonyms> (1,889)
Indirubin-3'-oxime

>  <Target> (1,889)
CDK

>  <Form> (1,889)
Free Base

>  <CAS> (1,889)
160807-49-8

>  <URL> (1,889)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$
S9225 Santalol.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,890)
4328

>  <Formula> (1,890)
C15H24O

>  <MolWeight> (1,890)
220.35046

>  <Cat> (1,890)
S9225

>  <Name> (1,890)
Santalol

>  <Target> (1,890)
Immunology & Inflammation related

>  <Form> (1,890)
free base

>  <CAS> (1,890)
11031-45-1

>  <URL> (1,890)
https://www.selleckchem.com/products/santalol.html

$$$$
S9226 Steviolbioside.cdx
csChFnd80/04192409502D

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Bacterial

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free base

>  <CAS> (1,891)
41093-60-1

>  <URL> (1,891)
https://www.selleckchem.com/products/steviolbioside.html

$$$$
S9229 Linderane.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,892)
4332

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C15H16O4

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S9229

>  <Name> (1,892)
Linderane

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PDE

>  <CAS> (1,892)
13476-25-0

>  <URL> (1,892)
https://www.selleckchem.com/products/linderane.html

$$$$
S9231 Schisanhenol.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,893)
4334

>  <Formula> (1,893)
C23H30O6

>  <MolWeight> (1,893)
402.4807

>  <Cat> (1,893)
S9231

>  <Name> (1,893)
Schisanhenol

>  <Synonyms> (1,893)
Gomisin K3

>  <Target> (1,893)
Transferase

>  <Form> (1,893)
free base

>  <CAS> (1,893)
69363-14-0

>  <URL> (1,893)
https://www.selleckchem.com/products/schisanhenol.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/04192409502D

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4336

>  <Formula> (1,894)
C26H28O14

>  <MolWeight> (1,894)
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>  <Cat> (1,894)
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>  <Name> (1,894)
Schaftoside

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Lipase,MyD88,TLR

>  <CAS> (1,894)
51938-32-0

>  <URL> (1,894)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9236 ¦Á-Cyperone.cdx
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M  END
>  <Mol_ID> (1,895)
4337

>  <Formula> (1,895)
C15H22O

>  <MolWeight> (1,895)
218.33458

>  <Cat> (1,895)
S9236

>  <Name> (1,895)
¦Á-Cyperone

>  <Target> (1,895)
COX,Interleukins

>  <Form> (1,895)
free base

>  <CAS> (1,895)
473-08-5

>  <URL> (1,895)
https://www.selleckchem.com/products/alpha-cyperone.html

$$$$
S9240 Isofraxidin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,896)
4340

>  <Formula> (1,896)
C11H10O5

>  <MolWeight> (1,896)
222.1941

>  <Cat> (1,896)
S9240

>  <Name> (1,896)
Isofraxidin

>  <Synonyms> (1,896)
6,8-Dimethoxyumbelliferone

>  <Target> (1,896)
Immunology & Inflammation related

>  <Form> (1,896)
free base

>  <CAS> (1,896)
486-21-5

>  <URL> (1,896)
https://www.selleckchem.com/products/isofraxidin.html

$$$$
S9241 Polygalaxanthone III.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,897)
4341

>  <Formula> (1,897)
C25H28O15

>  <MolWeight> (1,897)
568.48082

>  <Cat> (1,897)
S9241

>  <Name> (1,897)
Polygalaxanthone III

>  <Target> (1,897)
P450 (e.g. CYP17)

>  <Form> (1,897)
free base

>  <CAS> (1,897)
162857-78-5

>  <URL> (1,897)
https://www.selleckchem.com/products/polygalaxanthone-iii.html

$$$$
S9242 Narirutin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,898)
4342

>  <Formula> (1,898)
C27H32O14

>  <MolWeight> (1,898)
580.53458

>  <Cat> (1,898)
S9242

>  <Name> (1,898)
Narirutin

>  <Synonyms> (1,898)
Naringenin-7-O-rutinoside, Isonaringin

>  <Target> (1,898)
Immunology & Inflammation related

>  <Form> (1,898)
free base

>  <CAS> (1,898)
14259-46-2

>  <URL> (1,898)
https://www.selleckchem.com/products/narirutin.html

$$$$
S9250 Isosilybin.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,899)
4348

>  <Formula> (1,899)
C25H22O10

>  <MolWeight> (1,899)
482.43618

>  <Cat> (1,899)
S9250

>  <Name> (1,899)
Isosilybin

>  <Synonyms> (1,899)
Silymarin, Isosilybinin, Q-100795

>  <Target> (1,899)
P450 (e.g. CYP17)

>  <Form> (1,899)
free base

>  <CAS> (1,899)
72581-71-6

>  <URL> (1,899)
https://www.selleckchem.com/products/isosilybin.html

$$$$
S9255 Isoscopoletin.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,900)
4353

>  <Formula> (1,900)
C10H8O4

>  <MolWeight> (1,900)
192.16812

>  <Cat> (1,900)
S9255

>  <Name> (1,900)
Isoscopoletin

>  <Synonyms> (1,900)
7-Methoxyesculetin

>  <Target> (1,900)
Others

>  <Form> (1,900)
free base

>  <CAS> (1,900)
776-86-3

>  <URL> (1,900)
https://www.selleckchem.com/products/isoscopoletin.html

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/04192409502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4334    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 13  2  0  0  0  0
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  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,901)
4355

>  <Formula> (1,901)
C18H18O6

>  <MolWeight> (1,901)
330.33192

>  <Cat> (1,901)
S9257

>  <Name> (1,901)
Acetylshikonin

>  <Target> (1,901)
P450 (e.g. CYP17)

>  <Form> (1,901)
free base

>  <CAS> (1,901)
24502-78-1

>  <URL> (1,901)
https://www.selleckchem.com/products/acetylshikonin.html

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8516    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    2.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2854    4.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    6.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    6.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    1.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4257    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
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  9 18  1  0  0  0  0
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 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
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 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,902)
4356

>  <Formula> (1,902)
C20H23NO4

>  <MolWeight> (1,902)
341.40092

>  <Cat> (1,902)
S9258

>  <Name> (1,902)
(+)-Isocorynoline

>  <Target> (1,902)
5-HT Receptor

>  <Form> (1,902)
free base

>  <CAS> (1,902)
475-67-2

>  <URL> (1,902)
https://www.selleckchem.com/products/isocorynoline.html

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/04192409502D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.9111    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    3.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9111    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0922    2.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7468    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4922    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198    5.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2082    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2048    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3368    5.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7329    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0446    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    7.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4144    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 20 24  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
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 26 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
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 35 37  2  0  0  0  0
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 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,903)
4357

>  <Formula> (1,903)
C27H22O12

>  <MolWeight> (1,903)
538.45638

>  <Cat> (1,903)
S9259

>  <Name> (1,903)
Lithospermic acid

>  <Target> (1,903)
Others

>  <Form> (1,903)
free base

>  <CAS> (1,903)
28831-65-4

>  <URL> (1,903)
https://www.selleckchem.com/products/lithospermic-acid.html

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/04192409502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2811    4.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    4.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    5.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021    6.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2854    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    7.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5621    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,904)
4364

>  <Formula> (1,904)
C25H24O12

>  <MolWeight> (1,904)
516.45086

>  <Cat> (1,904)
S9274

>  <Name> (1,904)
Isochlorogenic acid B

>  <Target> (1,904)
Others

>  <Form> (1,904)
free base

>  <CAS> (1,904)
14534-61-3

>  <URL> (1,904)
https://www.selleckchem.com/products/isochlorogenic-acid-b.html

$$$$
S9277 Alisol A.cdx
csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3046    5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3046    4.0562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    4.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6866    5.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.9563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    5.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0841    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250    7.1611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8325    6.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4504    6.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6069    7.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6940    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3529    7.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1556    3.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    8.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144    5.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    2.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    0.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6839    4.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  9  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  2 24  1  6  0  0  0
  5  2  1  0  0  0  0
 12  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  7  4  1  0  0  0  0
 13  4  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 35  1  1  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 36  1  6  0  0  0
  7 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
 14 22  1  0  0  0  0
 23 14  2  0  0  0  0
 20 16  1  0  0  0  0
 16 33  1  6  0  0  0
 17 19  1  0  0  0  0
 21 17  1  0  0  0  0
 17 28  1  1  0  0  0
 19 20  1  0  0  0  0
 19 29  1  1  0  0  0
 30 21  1  0  0  0  0
 34 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,905)
4368

>  <Formula> (1,905)
C30H50O5

>  <MolWeight> (1,905)
490.715

>  <Cat> (1,905)
S9277

>  <Name> (1,905)
Alisol A

>  <Target> (1,905)
Others

>  <Form> (1,905)
free base

>  <CAS> (1,905)
19885-10-0

>  <URL> (1,905)
https://www.selleckchem.com/products/alisol-a.html

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/04192409502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,906)
4372

>  <Formula> (1,906)
C25H24O12

>  <MolWeight> (1,906)
516.45086

>  <Cat> (1,906)
S9282

>  <Name> (1,906)
Isochlorogenic acid A

>  <Synonyms> (1,906)
3,5-dicaffeoylquinic acid

>  <Target> (1,906)
Others

>  <Form> (1,906)
free base

>  <CAS> (1,906)
2450-53-5

>  <URL> (1,906)
https://www.selleckchem.com/products/isochlorogenic-acid-a.html

$$$$
S9285 Fargesin.cdx
csChFnd80/04192409502D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.9942    2.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0753    3.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3187    2.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7910    2.6466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9347    1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    4.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    2.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    5.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    4.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    5.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1730    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3422    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235    1.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 28  1  6  0  0  0
  4  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 29  1  6  0  0  0
  6  3  1  0  0  0  0
  3  8  1  1  0  0  0
  4  7  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 12  7  2  0  0  0  0
 20  7  1  0  0  0  0
 13  8  1  0  0  0  0
 21  8  2  0  0  0  0
 11 12  1  0  0  0  0
 16 11  1  0  0  0  0
 11 15  2  0  0  0  0
 14 13  2  0  0  0  0
 24 14  1  0  0  0  0
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>  <Mol_ID> (1,907)
4375

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C21H22O6

>  <MolWeight> (1,907)
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>  <Cat> (1,907)
S9285

>  <Name> (1,907)
Fargesin

>  <Target> (1,907)
Adrenergic Receptor

>  <Form> (1,907)
free base

>  <CAS> (1,907)
31008-19-2

>  <URL> (1,907)
https://www.selleckchem.com/products/fargesin.html

$$$$
S9288 Casticin.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,908)
4378

>  <Formula> (1,908)
C19H18O8

>  <MolWeight> (1,908)
374.34142

>  <Cat> (1,908)
S9288

>  <Name> (1,908)
Casticin

>  <Synonyms> (1,908)
Vitexicarpin

>  <Target> (1,908)
Immunology & Inflammation related

>  <Form> (1,908)
free base

>  <CAS> (1,908)
479-91-4

>  <URL> (1,908)
https://www.selleckchem.com/products/casticin.html

$$$$
S9294 Gelsemine.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,909)
4383

>  <Formula> (1,909)
C20H22N2O2

>  <MolWeight> (1,909)
322.40088

>  <Cat> (1,909)
S9294

>  <Name> (1,909)
Gelsemine

>  <Target> (1,909)
GlyR

>  <Form> (1,909)
free base

>  <CAS> (1,909)
509-15-9

>  <URL> (1,909)
https://www.selleckchem.com/products/gelsemine.html

$$$$
S9295 Dauricine.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,910)
4384

>  <Formula> (1,910)
C38H44N2O6

>  <MolWeight> (1,910)
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>  <Cat> (1,910)
S9295

>  <Name> (1,910)
Dauricine

>  <Target> (1,910)
NF-¦ÊB

>  <Form> (1,910)
free base

>  <CAS> (1,910)
524-17-4

>  <URL> (1,910)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/04192409502D

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    5.0209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    7.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054    7.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047   11.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5976    6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2658    6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 30  1  1  0  0  0
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 21  2  1  0  0  0  0
  2 32  1  6  0  0  0
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 22  3  1  0  0  0  0
  3 33  1  1  0  0  0
  3  6  1  0  0  0  0
 18  4  1  0  0  0  0
  4 46  1  6  0  0  0
  5 20  1  1  0  0  0
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 10  5  1  0  0  0  0
  6 14  1  0  0  0  0
 13  6  1  0  0  0  0
  6 45  1  6  0  0  0
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 17  8  1  0  0  0  0
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  9 29  1  1  0  0  0
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 16 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  6  0  0  0
 14 12  1  0  0  0  0
 24 13  1  0  0  0  0
 14 34  1  6  0  0  0
 15 18  1  0  0  0  0
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 16 37  1  1  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  1  0  0  0
 36 19  1  0  0  0  0
 19 40  1  6  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 24 39  1  1  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 42 26  1  0  0  0  0
 43 26  1  0  0  0  0
 27 38  1  0  0  0  0
 38 36  1  0  0  0  0
 41 37  1  0  0  0  0
 17 47  1  6  0  0  0
 13 48  1  1  0  0  0
 13 49  1  6  0  0  0
M  END
>  <Mol_ID> (1,911)
4387

>  <Formula> (1,911)
C36H62O9

>  <MolWeight> (1,911)
638.87208

>  <Cat> (1,911)
S9299

>  <Name> (1,911)
Ginsenoside F1

>  <Target> (1,911)
P450 (e.g. CYP17)

>  <Form> (1,911)
free base

>  <CAS> (1,911)
53963-43-2

>  <URL> (1,911)
https://www.selleckchem.com/products/ginsenoside-f1.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   10.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3869    3.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,912)
4391

>  <Formula> (1,912)
C17H26O11

>  <MolWeight> (1,912)
406.38174

>  <Cat> (1,912)
S9307

>  <Name> (1,912)
Shanzhiside methyl ester

>  <Target> (1,912)
Glucagon Receptor

>  <Form> (1,912)
free base

>  <CAS> (1,912)
64421-28-9

>  <URL> (1,912)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.8119    2.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    4.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2959    2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5994    2.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5994    4.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4287    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    4.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8061    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    4.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    2.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    4.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 16  1  1  1  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  6  0  0  0
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 17 18  1  0  0  0  0
 17 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,913)
4401

>  <Formula> (1,913)
C16H18O9

>  <MolWeight> (1,913)
354.30872

>  <Cat> (1,913)
S9319

>  <Name> (1,913)
Cryptochlorogenic acid

>  <Synonyms> (1,913)
4-Caffeoylquinic acid, 4-O-Caffeoylquinic acid

>  <Target> (1,913)
Others

>  <Form> (1,913)
free base

>  <CAS> (1,913)
905-99-7

>  <URL> (1,913)
https://www.selleckchem.com/products/cryptochlorogenic-acid.html

$$$$
S9324 Alnustone.cdx
csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,914)
4405

>  <Formula> (1,914)
C19H18O

>  <MolWeight> (1,914)
262.34562

>  <Cat> (1,914)
S9324

>  <Name> (1,914)
Alnustone

>  <Target> (1,914)
Immunology & Inflammation related

>  <Form> (1,914)
free base

>  <CAS> (1,914)
33457-62-4

>  <URL> (1,914)
https://www.selleckchem.com/products/alnustone.html

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/04192409502D

 71 75  0  0  0  0  0  0  0  0999 V2000
   13.3140    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1964    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    4.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4307    2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    5.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0198    1.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    4.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3222    7.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    7.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    4.6244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7017    6.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401    6.7042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4921    3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    5.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7581    7.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401    5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    6.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8407    9.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9593    6.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7581    4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    7.4164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4921    7.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313   10.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,915)
4407

>  <Formula> (1,915)
C49H66N10O10S2

>  <MolWeight> (1,915)
1019.23934

>  <Cat> (1,915)
P1017

>  <Name> (1,915)
Octreotide (SMS 201-995) acetate

>  <Synonyms> (1,915)
D-Phe-c[Cys-Phe-D-Trp-Lys-Thr-Cys]-Thr-ol

>  <Form> (1,915)
Acetate

>  <CAS> (1,915)
79517-01-4

>  <URL> (1,915)
http://selleckchem.com/products/octreotide-acetate.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,916)
4412

>  <Formula> (1,916)
C18H19Cl2NS

>  <MolWeight> (1,916)
352.32116

>  <Cat> (1,916)
S5399

>  <Name> (1,916)
Chlorprothixene hydrochloride

>  <Synonyms> (1,916)
Minithixen hydrochloride, Truxal hydrochloride, NSC 169899, NSC 56379, NSC 78193

>  <Target> (1,916)
Dopamine Receptor

>  <Form> (1,916)
free base

>  <CAS> (1,916)
6469-93-8

>  <URL> (1,916)
https://www.selleckchem.com/products/chlorprothixene-hydrochloride.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,917)
4417

>  <Formula> (1,917)
C24H26N6O3

>  <MolWeight> (1,917)
446.50164

>  <Cat> (1,917)
S5581

>  <Name> (1,917)
Olmesartan

>  <Synonyms> (1,917)
RNH-6270

>  <Target> (1,917)
Angiotensin Receptor

>  <Form> (1,917)
free base

>  <CAS> (1,917)
144689-24-7

>  <URL> (1,917)
https://www.selleckchem.com/products/olmesartan.html

$$$$
S5592 Vitamin A.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,918)
4419

>  <Formula> (1,918)
C20H30O

>  <MolWeight> (1,918)
286.4516

>  <Cat> (1,918)
S5592

>  <Name> (1,918)
Vitamin A

>  <Synonyms> (1,918)
Retinol

>  <Target> (1,918)
Vitamin

>  <Form> (1,918)
free base

>  <CAS> (1,918)
68-26-8

>  <URL> (1,918)
https://www.selleckchem.com/products/vitamin-a.html

$$$$
S5386 7-Dehydrocholesterol.cdx
csChFnd80/04192409502D

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    8.6250    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6433    4.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0864    4.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    2.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8836    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1329    5.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6387    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    7.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4114    5.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7775    5.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6720    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1824    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0499    4.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    3.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    5.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0305    4.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  1  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  7 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,919)
4423

>  <Formula> (1,919)
C27H44O

>  <MolWeight> (1,919)
384.63766

>  <Cat> (1,919)
S5386

>  <Name> (1,919)
7-Dehydrocholesterol

>  <Synonyms> (1,919)
7-DHC, Provitamin D3

>  <Target> (1,919)
Vitamin

>  <Form> (1,919)
free base

>  <CAS> (1,919)
434-16-2

>  <URL> (1,919)
https://www.selleckchem.com/products/7-dehydrocholesterol.html

$$$$
S5568 Tocofersolan.cdx
csChFnd80/04192409502D

 42 42  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5976    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8762    6.8174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.3974    8.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2549    6.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9546    9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
A   42
n
M  END
>  <Mol_ID> (1,920)
4428

>  <Formula> (1,920)
C35H58O6R

>  <MolWeight> (1,920)
574.83142

>  <Cat> (1,920)
S5568

>  <Name> (1,920)
Tocofersolan

>  <Synonyms> (1,920)
Tocophersolan

>  <Target> (1,920)
Vitamin

>  <Form> (1,920)
free base

>  <CAS> (1,920)
9002-96-4

>  <URL> (1,920)
https://www.selleckchem.com/products/tocofersolan.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,921)
4429

>  <Formula> (1,921)
C7H8O2

>  <MolWeight> (1,921)
124.13722

>  <Cat> (1,921)
S5616

>  <Name> (1,921)
4-Methylcatechol

>  <Synonyms> (1,921)
P-Methylcatechol, 3,4-Dihydroxytoluene, Homocatechol

>  <Target> (1,921)
Others

>  <Form> (1,921)
free base

>  <CAS> (1,921)
452-86-8

>  <URL> (1,921)
https://www.selleckchem.com/products/4-methylcatechol.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9326    3.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9326    4.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    2.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7442    5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6072    1.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7264    6.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    6.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
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 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,922)
4438

>  <Formula> (1,922)
C9H12N2O5

>  <MolWeight> (1,922)
228.20198

>  <Cat> (1,922)
S5505

>  <Name> (1,922)
2¡¯-deoxyuridine

>  <Synonyms> (1,922)
dU, 2'-dU

>  <Target> (1,922)
DNA/RNA Synthesis

>  <CAS> (1,922)
951-78-0

>  <URL> (1,922)
https://www.selleckchem.com/products/2-deoxyuridine.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/04192409502D

 36 37  0  0  0  0  0  0  0  0999 V2000
   15.7617    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  2  0  0  0  0
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A   36
?0.5H2O?
M  END
>  <Mol_ID> (1,923)
4443

>  <Formula> (1,923)
C24H29N2O8PR

>  <MolWeight> (1,923)
504.469421

>  <Cat> (1,923)
S5703

>  <Name> (1,923)
Carvedilol Phosphate

>  <Target> (1,923)
Adrenergic Receptor

>  <Form> (1,923)
Phosphate

>  <CAS> (1,923)
610309-89-2

>  <URL> (1,923)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$
S9501 Pedunculoside.cdx
csChFnd80/04192409502D

 49 54  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 30 23  1  0  0  0  0
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 33 30  1  1  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  6  0  0  0
 37 40  1  1  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
  3 44  1  1  0  0  0
  4 45  1  6  0  0  0
 20 46  1  0  0  0  0
 18 47  1  1  0  0  0
 28 48  1  1  0  0  0
 28 49  1  6  0  0  0
M  END
>  <Mol_ID> (1,924)
4444

>  <Formula> (1,924)
C36H58O10

>  <MolWeight> (1,924)
650.83972

>  <Cat> (1,924)
S9501

>  <Name> (1,924)
Pedunculoside

>  <Target> (1,924)
Others

>  <Form> (1,924)
free base

>  <CAS> (1,924)
42719-32-4

>  <URL> (1,924)
https://www.selleckchem.com/products/pedunculoside.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4868    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  9  2  0  0  0  0
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 13 15  1  1  0  0  0
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  8  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,925)
4453

>  <Formula> (1,925)
C9H11N5O3

>  <MolWeight> (1,925)
237.21534

>  <Cat> (1,925)
S5577

>  <Name> (1,925)
6-Biopterin

>  <Synonyms> (1,925)
L-Biopterin, L-Erythro-Biopterin

>  <Target> (1,925)
NOS

>  <Form> (1,925)
free base

>  <CAS> (1,925)
22150-76-1

>  <URL> (1,925)
https://www.selleckchem.com/products/6-biopterin.html

$$$$
S5702 Fenipentol.cdx
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4316    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.7956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4261    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,926)
4454

>  <Formula> (1,926)
C11H16O

>  <MolWeight> (1,926)
164.24414

>  <Cat> (1,926)
S5702

>  <Name> (1,926)
Fenipentol

>  <Synonyms> (1,926)
1-phenylpentan-1-ol, 1-Phenyl-1-pentanol, 1-Phenylpentanol

>  <Target> (1,926)
Others

>  <Form> (1,926)
free base

>  <CAS> (1,926)
583-03-9

>  <URL> (1,926)
https://www.selleckchem.com/products/fenipentol.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,927)
4457

>  <Formula> (1,927)
C14H14N2O

>  <MolWeight> (1,927)
226.27376

>  <Cat> (1,927)
S5416

>  <Name> (1,927)
Metyrapone

>  <Synonyms> (1,927)
NSC-25265, SU-4885

>  <Target> (1,927)
P450 (e.g. CYP17)

>  <Form> (1,927)
free base

>  <CAS> (1,927)
54-36-4

>  <URL> (1,927)
https://www.selleckchem.com/products/metyrapone.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/04192409502D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.1147    9.4375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.8343    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1873    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1772    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1249    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4800    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570   10.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8992    9.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7800    8.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322    7.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5221    6.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9578    5.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7806    7.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3761    7.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8845    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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  7 46  1  1  0  0  0
M  END
>  <Mol_ID> (1,928)
4460

>  <Formula> (1,928)
C25H26N9NaO8S2

>  <MolWeight> (1,928)
667.64921

>  <Cat> (1,928)
S5487

>  <Name> (1,928)
Cefoperazone sodium

>  <Synonyms> (1,928)
CP 52640-2

>  <Target> (1,928)
Antibiotics,Bacterial

>  <Form> (1,928)
free base

>  <CAS> (1,928)
62893-20-3

>  <URL> (1,928)
https://www.selleckchem.com/products/cefoperazone-sodium.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,929)
4463

>  <Formula> (1,929)
C6H12O6

>  <MolWeight> (1,929)
180.15588

>  <Cat> (1,929)
S5387

>  <Name> (1,929)
D-Tagatose

>  <Target> (1,929)
Others

>  <Form> (1,929)
free base

>  <CAS> (1,929)
87-81-0

>  <URL> (1,929)
https://www.selleckchem.com/products/d-tagatose.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/04192409502D

 30 31  0  0  0  0  0  0  0  0999 V2000
   18.2647    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4771    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4772    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0522    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    2.6124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.8398    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2026    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  1  0  0  0  0
  8 14  1  0  0  0  0
  7 17  2  0  0  0  0
  6 18  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,930)
4466

>  <Formula> (1,930)
C20H28FN3O6

>  <MolWeight> (1,930)
425.4512232

>  <Cat> (1,930)
S5601

>  <Name> (1,930)
Balofloxacin Dihydrate

>  <Synonyms> (1,930)
Neuroquinoron

>  <Target> (1,930)
Antibiotics

>  <Form> (1,930)
free base

>  <CAS> (1,930)
151060-21-8

>  <URL> (1,930)
https://www.selleckchem.com/products/balofloxacin-dihydrate.html

$$$$
S5610 Indole-3-acetamide.cdx
csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4293    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    0.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    3.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    5.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,931)
4473

>  <Formula> (1,931)
C10H10N2O

>  <MolWeight> (1,931)
174.1992

>  <Cat> (1,931)
S5610

>  <Name> (1,931)
Indole-3-acetamide

>  <Synonyms> (1,931)
3-Indolylacetamide

>  <Target> (1,931)
Others

>  <Form> (1,931)
free base

>  <CAS> (1,931)
879-37-8

>  <URL> (1,931)
https://www.selleckchem.com/products/indole-3-acetamide.html

$$$$
S5503 O-Acetyl-L-carnitine hydrochloride.cdx
csChFnd80/04192409502D

 15 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    4.7956    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,932)
4476

>  <Formula> (1,932)
C9H18ClNO4

>  <MolWeight> (1,932)
239.69652

>  <Cat> (1,932)
S5503

>  <Name> (1,932)
O-Acetyl-L-carnitine hydrochloride

>  <Synonyms> (1,932)
Acetyl-L-carnitine, O-acetyl-L-carnitine, O-Acetylcarnitine

>  <Target> (1,932)
Others

>  <CAS> (1,932)
5080-50-2

>  <URL> (1,932)
https://www.selleckchem.com/products/o-acetyl-l-carnitine-hydrochloride.html

$$$$
S5617 Myristic Acid.cdx
csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,933)
4478

>  <Formula> (1,933)
C14H28O2

>  <MolWeight> (1,933)
228.37092

>  <Cat> (1,933)
S5617

>  <Name> (1,933)
Myristic Acid

>  <Synonyms> (1,933)
Tetradecanoic acid

>  <Target> (1,933)
Src

>  <Form> (1,933)
free base

>  <CAS> (1,933)
544-63-8

>  <URL> (1,933)
https://www.selleckchem.com/products/myristic-acid.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2784    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,934)
4482

>  <Formula> (1,934)
C28H31ClN2O3

>  <MolWeight> (1,934)
479.01034

>  <Cat> (1,934)
S5641

>  <Name> (1,934)
Rhodamine B

>  <Target> (1,934)
Dyes

>  <CAS> (1,934)
81-88-9

>  <URL> (1,934)
https://www.selleckchem.com/products/rhodamine-b.html

$$$$
S9046 Berberine.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,935)
4483

>  <Formula> (1,935)
C20H18NO4+

>  <MolWeight> (1,935)
336.36122

>  <Cat> (1,935)
S9046

>  <Name> (1,935)
Berberine

>  <Synonyms> (1,935)
Umbellatine

>  <Target> (1,935)
Bacterial

>  <Form> (1,935)
free base

>  <CAS> (1,935)
2086-83-1

>  <URL> (1,935)
https://www.selleckchem.com/products/berberine.html

$$$$
S9041 Corosolic acid.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,936)
4487

>  <Formula> (1,936)
C30H48O4

>  <MolWeight> (1,936)
472.69972

>  <Cat> (1,936)
S9041

>  <Name> (1,936)
Corosolic acid

>  <Synonyms> (1,936)
Glucosol, Colosic acid, 2¦Á-Hydroxyursolic acid

>  <Target> (1,936)
NF-¦ÊB

>  <Form> (1,936)
free base

>  <CAS> (1,936)
4547-24-4

>  <URL> (1,936)
https://www.selleckchem.com/products/corosolic-acid.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/04192409502D

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    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,937)
4490

>  <Formula> (1,937)
C13H18Br2N2O

>  <MolWeight> (1,937)
378.10282

>  <Cat> (1,937)
S5710

>  <Name> (1,937)
Ambroxol

>  <Target> (1,937)
Sodium Channel

>  <CAS> (1,937)
18683-91-5

>  <URL> (1,937)
https://www.selleckchem.com/products/ambroxol.html

$$$$
S9024 AKBA.cdx
csChFnd80/04192409502D

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 25 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,938)
4491

>  <Formula> (1,938)
C32H48O5

>  <MolWeight> (1,938)
512.72052

>  <Cat> (1,938)
S9024

>  <Name> (1,938)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (1,938)
FA42758

>  <Target> (1,938)
Lipoxygenase

>  <CAS> (1,938)
67416-61-9

>  <URL> (1,938)
https://www.selleckchem.com/products/akba.html

$$$$
S9032 Sanguinarine.cdx
csChFnd80/04192409502D

 25 30  0  0  0  0  0  0  0  0999 V2000
    7.0042    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,939)
4492

>  <Formula> (1,939)
C20H14NO4+

>  <MolWeight> (1,939)
332.32946

>  <Cat> (1,939)
S9032

>  <Name> (1,939)
Sanguinarine

>  <Synonyms> (1,939)
Pseudochelerythrine, Sanguinarin, Sanguinarium

>  <Target> (1,939)
Immunology & Inflammation related

>  <Form> (1,939)
free base

>  <CAS> (1,939)
2447-54-3

>  <URL> (1,939)
https://www.selleckchem.com/products/sanguinarine.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,940)
4494

>  <Formula> (1,940)
C36H62O8

>  <MolWeight> (1,940)
622.87268

>  <Cat> (1,940)
S9036

>  <Name> (1,940)
(20R)Ginsenoside Rh2

>  <Synonyms> (1,940)
FG73845

>  <Target> (1,940)
Immunology & Inflammation related

>  <Form> (1,940)
free base

>  <CAS> (1,940)
112246-15-8

>  <URL> (1,940)
https://www.selleckchem.com/products/20r-ginsenoside-rh2.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,941)
4495

>  <Formula> (1,941)
C16H10O7

>  <MolWeight> (1,941)
314.2464

>  <Cat> (1,941)
S9042

>  <Name> (1,941)
Wedelolactone

>  <Synonyms> (1,941)
FW73945

>  <Target> (1,941)
Caspase,I¦ÊB/IKK

>  <Form> (1,941)
free base

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524-12-9

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free base

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13040-46-5

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https://www.selleckchem.com/products/paulownin.html

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ROS

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38243-03-7

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$$$$
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  4  5  1  0  0  0  0
 28  4  1  0  0  0  0
  4 43  1  1  0  0  0
  4 11  1  0  0  0  0
  5 58  1  6  0  0  0
  5 22  1  0  0  0  0
  6 13  1  1  0  0  0
  8  6  1  0  0  0  0
 14  6  1  0  0  0  0
  7 24  1  1  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  9  1  0  0  0  0
 23  9  1  0  0  0  0
  9 56  1  1  0  0  0
 10 36  1  1  0  0  0
 10 17  1  0  0  0  0
 11 29  1  0  0  0  0
 16 11  1  0  0  0  0
 11 57  1  6  0  0  0
 12 37  1  1  0  0  0
 12 18  1  0  0  0  0
 21 14  1  0  0  0  0
 20 15  1  0  0  0  0
 25 16  1  0  0  0  0
 47 16  1  0  0  0  0
 48 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  6  0  0  0
 18 21  1  0  0  0  0
 18 39  1  6  0  0  0
 22 19  1  0  0  0  0
 19 41  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  1  0  0  0
 31 23  1  0  0  0  0
 23 30  1  0  0  0  0
 25 24  1  1  0  0  0
 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 28  1  0  0  0  0
 31 44  1  1  0  0  0
 50 31  1  0  0  0  0
 31 53  1  6  0  0  0
 33 34  2  0  0  0  0
 54 33  1  0  0  0  0
 55 33  1  0  0  0  0
 34 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 49 50  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
>  <Mol_ID> (1,944)
4504

>  <Formula> (1,944)
C42H72O13

>  <MolWeight> (1,944)
785.01328

>  <Cat> (1,944)
S9022

>  <Name> (1,944)
20S-Ginsenoside Rg3

>  <Synonyms> (1,944)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (1,944)
Immunology & Inflammation related

>  <Form> (1,944)
free base

>  <CAS> (1,944)
14197-60-5

>  <URL> (1,944)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (1,945)
4505

>  <Formula> (1,945)
C30H48O4

>  <MolWeight> (1,945)
472.69972

>  <Cat> (1,945)
S9040

>  <Name> (1,945)
Maslinic acid

>  <Synonyms> (1,945)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (1,945)
NF-¦ÊB

>  <Form> (1,945)
free base

>  <CAS> (1,945)
4373-41-5

>  <URL> (1,945)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4158    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1153    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1153    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,946)
4506

>  <Formula> (1,946)
C17H24Cl2N4O

>  <MolWeight> (1,946)
371.30466

>  <Cat> (1,946)
S5663

>  <Name> (1,946)
Minaprine dihydrochloride

>  <Target> (1,946)
MAO

>  <Form> (1,946)
free base

>  <CAS> (1,946)
25905-77-5

>  <URL> (1,946)
https://www.selleckchem.com/products/minaprine-dihydrochloride.html

$$$$
S5668 Chlorindione.cdx
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8395    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    5.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4756    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    0.0027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7  9  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,947)
4507

>  <Formula> (1,947)
C15H9ClO2

>  <MolWeight> (1,947)
256.68376

>  <Cat> (1,947)
S5668

>  <Name> (1,947)
Chlorindione

>  <Target> (1,947)
Vitamin

>  <Form> (1,947)
free base

>  <CAS> (1,947)
1146-99-2

>  <URL> (1,947)
https://www.selleckchem.com/products/chlorindione.html

$$$$
S9357 Phenylacetaldehyde.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,948)
4510

>  <Formula> (1,948)
C8H8O

>  <MolWeight> (1,948)
120.14852

>  <Cat> (1,948)
S9357

>  <Name> (1,948)
Phenylacetaldehyde

>  <Synonyms> (1,948)
Hyacinthin, Phenylethanal

>  <Target> (1,948)
Others

>  <Form> (1,948)
free base

>  <CAS> (1,948)
122-78-1

>  <URL> (1,948)
https://www.selleckchem.com/products/phenylacetaldehyde.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/04192409502D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.7092    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9425    0.0317    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1644    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    3.6835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    1.7693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.1468    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9736    1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8774    3.9246    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8875    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.9146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8674    4.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,949)
4512

>  <Formula> (1,949)
CH10Cl2Na2O10P2

>  <MolWeight> (1,949)
360.917162

>  <Cat> (1,949)
S5660

>  <Name> (1,949)
Clodronate disodium tetrahydrate

>  <Synonyms> (1,949)
clodronic acid disodium tetrahydrate

>  <Target> (1,949)
Others

>  <Form> (1,949)
free base

>  <CAS> (1,949)
88416-50-6

>  <URL> (1,949)
https://www.selleckchem.com/products/clodronate-disodium-tetrahydrate.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9605    4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    4.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    5.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    3.5975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    3.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6082    1.7146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2458    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9605    2.0770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,950)
4514

>  <Formula> (1,950)
C13H22N4O3S

>  <MolWeight> (1,950)
314.40378

>  <Cat> (1,950)
S5662

>  <Name> (1,950)
Ranitidine

>  <Synonyms> (1,950)
AH-19065

>  <Target> (1,950)
Histamine Receptor

>  <Form> (1,950)
free base

>  <CAS> (1,950)
66357-35-5

>  <URL> (1,950)
https://www.selleckchem.com/products/ranitidine.html

$$$$
S5731 Glyceryl tridecanoate.cdx
csChFnd80/04192409502D

 39 38  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,951)
4517

>  <Formula> (1,951)
C33H62O6

>  <MolWeight> (1,951)
554.84178

>  <Cat> (1,951)
S5731

>  <Name> (1,951)
Glyceryl tridecanoate

>  <Synonyms> (1,951)
Tricaprin, Tridecanoin, Glycerol tricaprate

>  <Target> (1,951)
Others

>  <Form> (1,951)
free base

>  <CAS> (1,951)
621-71-6

>  <URL> (1,951)
https://www.selleckchem.com/products/glyceryl-tridecanoate.html

$$$$
S5732 Sebacic acid.cdx
csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,952)
4518

>  <Formula> (1,952)
C10H18O4

>  <MolWeight> (1,952)
202.24752

>  <Cat> (1,952)
S5732

>  <Name> (1,952)
Sebacic acid

>  <Synonyms> (1,952)
1,8-Octanedicarboxylic acid

>  <Target> (1,952)
Others

>  <Form> (1,952)
free base

>  <CAS> (1,952)
111-20-6

>  <URL> (1,952)
https://www.selleckchem.com/products/sebacic-acid.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,953)
4519

>  <Formula> (1,953)
C18H36O2

>  <MolWeight> (1,953)
284.47724

>  <Cat> (1,953)
S5733

>  <Name> (1,953)
Stearic acid

>  <Synonyms> (1,953)
Octadecanoic acid, Isostearic acid, Cetylacetic acid

>  <Target> (1,953)
Others

>  <Form> (1,953)
free base

>  <CAS> (1,953)
57-11-4

>  <URL> (1,953)
https://www.selleckchem.com/products/stearic-acid.html

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6814    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8309    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,954)
4521

>  <Formula> (1,954)
C10H12N2O

>  <MolWeight> (1,954)
176.21508

>  <Cat> (1,954)
S9339

>  <Name> (1,954)
S-(-)-Cotinine

>  <Target> (1,954)
Others

>  <Form> (1,954)
free base

>  <CAS> (1,954)
486-56-6

>  <URL> (1,954)
https://www.selleckchem.com/products/s-cotinine.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,955)
4522

>  <Formula> (1,955)
C11H12O4

>  <MolWeight> (1,955)
208.21058

>  <Cat> (1,955)
S9341

>  <Name> (1,955)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (1,955)
Caffeic acid dimethyl ether

>  <Target> (1,955)
Anti-infection

>  <Form> (1,955)
free base

>  <CAS> (1,955)
2316-26-9

>  <URL> (1,955)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9349 D-(+)-Raffinose pentahydrate.cdx
csChFnd80/04192409502D

 39 36  0  0  0  0  0  0  0  0999 V2000
   10.8472    5.6540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8604    4.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    5.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4549    5.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    3.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7196    7.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7410    6.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8731    4.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8386    9.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068    7.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    3.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8848    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1061    9.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    3.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3987    6.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2078    4.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4425    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    5.5628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3855    7.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    8.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  7  8  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 28 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,956)
4525

>  <Formula> (1,956)
C18H42O21

>  <MolWeight> (1,956)
594.51348

>  <Cat> (1,956)
S9349

>  <Name> (1,956)
D-(+)-Raffinose pentahydrate

>  <Target> (1,956)
Others

>  <Form> (1,956)
free base

>  <CAS> (1,956)
17629-30-0

>  <URL> (1,956)
https://www.selleckchem.com/products/d-r-affinose-pentahydrate.html

$$$$
S9351 2'-Deoxyadenosine monohydrate.cdx
csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8967    5.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    6.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    5.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    7.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    7.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4641    1.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6531    7.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    9.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,957)
4526

>  <Formula> (1,957)
C10H15N5O4

>  <MolWeight> (1,957)
269.2572

>  <Cat> (1,957)
S9351

>  <Name> (1,957)
2'-Deoxyadenosine monohydrate

>  <Target> (1,957)
Others

>  <Form> (1,957)
free base

>  <CAS> (1,957)
16373-93-6

>  <URL> (1,957)
https://www.selleckchem.com/products/2-deoxyadenosine-monohydrate.html

$$$$
S9353 L-serine.cdx
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    1.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,958)
4527

>  <Formula> (1,958)
C3H7NO3

>  <MolWeight> (1,958)
105.09258

>  <Cat> (1,958)
S9353

>  <Name> (1,958)
L-serine

>  <Target> (1,958)
Others

>  <Form> (1,958)
free base

>  <CAS> (1,958)
56-45-1

>  <URL> (1,958)
https://www.selleckchem.com/products/l-serine.html

$$$$
S9375 2'-Hydroxyacetophenone.cdx
csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,959)
4530

>  <Formula> (1,959)
C8H8O2

>  <MolWeight> (1,959)
136.14792

>  <Cat> (1,959)
S9375

>  <Name> (1,959)
2'-Hydroxyacetophenone

>  <Target> (1,959)
Others

>  <Form> (1,959)
free base

>  <CAS> (1,959)
118-93-4

>  <URL> (1,959)
https://www.selleckchem.com/products/hydroxyacetophenone.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,960)
4535

>  <Formula> (1,960)
C9H14ClNO2

>  <MolWeight> (1,960)
203.66596

>  <Cat> (1,960)
S5723

>  <Name> (1,960)
Carvedilol EP IMpurity E

>  <Synonyms> (1,960)
Carvedilol USP E, Carvedilol Impurity E

>  <Target> (1,960)
Adrenergic Receptor

>  <Form> (1,960)
free base

>  <CAS> (1,960)
64464-07-9

>  <URL> (1,960)
https://www.selleckchem.com/products/carvedilol-ep-impurity-e.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,961)
4537

>  <Formula> (1,961)
C7H7O6P

>  <MolWeight> (1,961)
218.100641

>  <Cat> (1,961)
S5729

>  <Name> (1,961)
Fosfosal

>  <Synonyms> (1,961)
2-phosphonoxy benzoic acid

>  <Target> (1,961)
Immunology & Inflammation related

>  <Form> (1,961)
free base

>  <CAS> (1,961)
6064-83-1

>  <URL> (1,961)
https://www.selleckchem.com/products/fosfosal.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/04192409502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,962)
4539

>  <Formula> (1,962)
C15H22O5

>  <MolWeight> (1,962)
282.33218

>  <Cat> (1,962)
S9338

>  <Name> (1,962)
Octyl gallate

>  <Synonyms> (1,962)
Progallin O, n-Ocyl gallate, Stabilizer GA-8, Gallic acid octyl ester

>  <Target> (1,962)
Others

>  <Form> (1,962)
free base

>  <CAS> (1,962)
1034-01-1

>  <URL> (1,962)
https://www.selleckchem.com/products/octyl-gallate.html

$$$$
S9372 Ethyl palmitate.cdx
csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,963)
4541

>  <Formula> (1,963)
C18H36O2

>  <MolWeight> (1,963)
284.47724

>  <Cat> (1,963)
S9372

>  <Name> (1,963)
Ethyl palmitate

>  <Synonyms> (1,963)
Ethyl hexadecanoate, Palmitic acid ethyl ester

>  <Target> (1,963)
Others

>  <Form> (1,963)
free base

>  <CAS> (1,963)
628-97-7

>  <URL> (1,963)
https://www.selleckchem.com/products/ethyl-palmitate.html

$$$$
S9380 5,7-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6359    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,964)
4542

>  <Formula> (1,964)
C10H8O4

>  <MolWeight> (1,964)
192.16812

>  <Cat> (1,964)
S9380

>  <Name> (1,964)
5,7-Dihydroxy-4-methylcoumarin

>  <Target> (1,964)
Others

>  <Form> (1,964)
free base

>  <CAS> (1,964)
2107-76-8

>  <URL> (1,964)
https://www.selleckchem.com/products/dihydroxy-4-methylcoumarin.html

$$$$
S9382 Thymine.cdx
csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,965)
4543

>  <Formula> (1,965)
C5H6N2O2

>  <MolWeight> (1,965)
126.11334

>  <Cat> (1,965)
S9382

>  <Name> (1,965)
Thymine

>  <Synonyms> (1,965)
5-methyluracil

>  <Target> (1,965)
DNA/RNA Synthesis

>  <Form> (1,965)
free base

>  <CAS> (1,965)
65-71-4

>  <URL> (1,965)
https://www.selleckchem.com/products/thymine.html

$$$$
S9453 2-Undecanol.cdx
csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,966)
4545

>  <Formula> (1,966)
C11H24O

>  <MolWeight> (1,966)
172.30766

>  <Cat> (1,966)
S9453

>  <Name> (1,966)
2-Undecanol

>  <Synonyms> (1,966)
Methyl nonyl carbinol, 2-Hydroxyundecane, 2-Hendecanol

>  <Target> (1,966)
Others

>  <Form> (1,966)
free base

>  <CAS> (1,966)
1653-30-1

>  <URL> (1,966)
https://www.selleckchem.com/products/2-undecanol.html

$$$$
S5067 Losartan.cdx
csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4586    4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647    3.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730    6.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103    1.3297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9329    0.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046    8.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146    9.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    5.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    5.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    6.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    6.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,967)
4548

>  <Formula> (1,967)
C22H23ClN6O

>  <MolWeight> (1,967)
422.91062

>  <Cat> (1,967)
S5067

>  <Name> (1,967)
Losartan

>  <Synonyms> (1,967)
DuP-753

>  <Target> (1,967)
Angiotensin Receptor

>  <Form> (1,967)
free base

>  <CAS> (1,967)
114798-26-4

>  <URL> (1,967)
https://www.selleckchem.com/products/losartan.html

$$$$
S5203 Sulbutiamine.cdx
csChFnd80/04192409502D

 48 49  0  0  0  0  0  0  0  0999 V2000
    7.1415    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359    3.7055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    2.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    4.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3005    3.7206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    6.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    7.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    2.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109    3.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    8.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334    2.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9537    4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109    6.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    9.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    8.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    2.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8713    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,968)
4549

>  <Formula> (1,968)
C32H46N8O6S2

>  <MolWeight> (1,968)
702.88764

>  <Cat> (1,968)
S5203

>  <Name> (1,968)
Sulbutiamine

>  <Synonyms> (1,968)
Bisibutiamine, Vitaberin, Youvitan

>  <Target> (1,968)
Vitamin

>  <Form> (1,968)
free base

>  <CAS> (1,968)
3286-46-2

>  <URL> (1,968)
https://www.selleckchem.com/products/sulbutiamine.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,969)
4554

>  <Formula> (1,969)
C26H33ClN2O5

>  <MolWeight> (1,969)
489.00362

>  <Cat> (1,969)
S5728

>  <Name> (1,969)
Delapril Hydrochloride

>  <Synonyms> (1,969)
Alindapril Hydrochloride

>  <Target> (1,969)
ACE,RAAS

>  <Form> (1,969)
hydrochloride

>  <CAS> (1,969)
83435-67-0

>  <URL> (1,969)
https://www.selleckchem.com/products/delapril-hydrochloride.html

$$$$
GI254023X.cdx
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,970)
4556

>  <Formula> (1,970)
C21H33N3O4

>  <MolWeight> (1,970)
391.50442

>  <Cat> (1,970)
S8660

>  <Name> (1,970)
GI254023X

>  <Synonyms> (1,970)
GI 4023, SRI028594

>  <Target> (1,970)
Immunology & Inflammation related

>  <Form> (1,970)
free base

>  <CAS> (1,970)
260264-93-5

>  <URL> (1,970)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,971)
4557

>  <Formula> (1,971)
C49H55N9O7

>  <MolWeight> (1,971)
882.0171

>  <Cat> (1,971)
S5652

>  <Name> (1,971)
Elbasvir

>  <Synonyms> (1,971)
MK8742

>  <Target> (1,971)
HCV Protease

>  <Form> (1,971)
free base

>  <CAS> (1,971)
1370468-36-2

>  <URL> (1,971)
http://selleckchem.com/products/elbasvir.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/04192409502D

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>  <Mol_ID> (1,972)
4565

>  <Formula> (1,972)
C21H28O2

>  <MolWeight> (1,972)
312.44582

>  <Cat> (1,972)
S5709

>  <Name> (1,972)
Norgestrel

>  <Synonyms> (1,972)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (1,972)
ROS

>  <Form> (1,972)
free base

>  <CAS> (1,972)
6533-00-2

>  <URL> (1,972)
http://selleckchem.com/products/norgestrel.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,973)
4569

>  <Formula> (1,973)
C15H20N2O4S

>  <MolWeight> (1,973)
324.3953

>  <Cat> (1,973)
S5717

>  <Name> (1,973)
Acetohexamide

>  <Synonyms> (1,973)
N/A

>  <Target> (1,973)
Others

>  <Form> (1,973)
free base

>  <CAS> (1,973)
968-81-0

>  <URL> (1,973)
http://selleckchem.com/products/acetohexamide.html

$$$$
S5642 Homovanillic acid.cdx
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,974)
4574

>  <Formula> (1,974)
C9H10O4

>  <MolWeight> (1,974)
182.1733

>  <Cat> (1,974)
S5642

>  <Name> (1,974)
Homovanillic acid

>  <Synonyms> (1,974)
Vanillacetic acid

>  <Target> (1,974)
Others

>  <CAS> (1,974)
306-08-1

>  <URL> (1,974)
https://www.selleckchem.com/products/homovanillic-acid.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (1,975)
4581

>  <Formula> (1,975)
C20H34AuO9PS

>  <MolWeight> (1,975)
678.483871

>  <Cat> (1,975)
S4307

>  <Name> (1,975)
Auranofin

>  <Synonyms> (1,975)
Ridaura, SKF39162

>  <Target> (1,975)
Bacterial,Thioredoxin Reductase

>  <Form> (1,975)
Free Base

>  <CAS> (1,975)
34031-32-8

>  <URL> (1,975)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/04192409502D

 49 54  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
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 34 38  2  0  0  0  0
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M  END
>  <Mol_ID> (1,976)
4582

>  <Formula> (1,976)
C33H44BrN5O8S

>  <MolWeight> (1,976)
750.70016

>  <Cat> (1,976)
S4309

>  <Name> (1,976)
Bromocriptine Mesylate

>  <Synonyms> (1,976)
N/A

>  <Target> (1,976)
Others

>  <Form> (1,976)
Mesylate

>  <CAS> (1,976)
22260-51-1

>  <URL> (1,976)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6674    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,977)
4584

>  <Formula> (1,977)
C13H16Cl3NO

>  <MolWeight> (1,977)
308.63124

>  <Cat> (1,977)
S4317

>  <Name> (1,977)
Clorgyline HCl

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
MAO

>  <Form> (1,977)
hydrochloride

>  <CAS> (1,977)
17780-75-5

>  <URL> (1,977)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
 14 20  1  1  0  0  0
  4 21  1  1  0  0  0
  9 22  1  1  0  0  0
  7 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  1 26  2  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,978)
4589

>  <Formula> (1,978)
C22H32O3

>  <MolWeight> (1,978)
344.48768

>  <Cat> (1,978)
S4332

>  <Name> (1,978)
Medrysone

>  <Synonyms> (1,978)
N/A

>  <Target> (1,978)
Others

>  <Form> (1,978)
Free Base

>  <CAS> (1,978)
2668-66-8

>  <URL> (1,978)
http://www.selleckchem.com/products/medrysone.html

$$$$

csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,979)
4591

>  <Formula> (1,979)
C15H24ClNO3

>  <MolWeight> (1,979)
301.80896

>  <Cat> (1,979)
S4344

>  <Name> (1,979)
Oxprenolol HCl

>  <Synonyms> (1,979)
N/A

>  <Target> (1,979)
Adrenergic Receptor

>  <Form> (1,979)
hydrochloride

>  <CAS> (1,979)
6452-73-9

>  <URL> (1,979)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/04192409502D

 19 18  0  0  0  0  0  0  0  0999 V2000
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    5.1665    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9663    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (1,980)
4593

>  <Formula> (1,980)
C13H21N5O

>  <MolWeight> (1,980)
263.33874

>  <Cat> (1,980)
S4366

>  <Name> (1,980)
Pinacidil

>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
Others

>  <Form> (1,980)
Free Base

>  <CAS> (1,980)
85371-64-8

>  <URL> (1,980)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/04192409502D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9642    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712    7.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    8.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    8.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   10.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  1  0  0  0
 12 20  1  1  0  0  0
 11 21  1  1  0  0  0
  9 22  1  1  0  0  0
  5 23  1  1  0  0  0
  4 24  1  1  0  0  0
  2 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  2  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,981)
4596

>  <Formula> (1,981)
C23H34O5

>  <MolWeight> (1,981)
390.51306

>  <Cat> (1,981)
S4396

>  <Name> (1,981)
Digoxigenin

>  <Synonyms> (1,981)
Lanadigigenin

>  <Target> (1,981)
Others

>  <Form> (1,981)
Free Base

>  <CAS> (1,981)
1672-46-4

>  <URL> (1,981)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,982)
4597

>  <Formula> (1,982)
C14H20N2O2

>  <MolWeight> (1,982)
248.3208

>  <Cat> (1,982)
S4406

>  <Name> (1,982)
Pindolol

>  <Synonyms> (1,982)
N/A

>  <Target> (1,982)
5-HT Receptor

>  <Form> (1,982)
Free Base

>  <CAS> (1,982)
13523-86-9

>  <URL> (1,982)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  1  0  0  0
M  END
>  <Mol_ID> (1,983)
4599

>  <Formula> (1,983)
C6H10O3

>  <MolWeight> (1,983)
130.1418

>  <Cat> (1,983)
S4412

>  <Name> (1,983)
DL-Mevalonic Acid Lactone

>  <Synonyms> (1,983)
DL-Mevalolactone, (¡À)-Mevalonolactone

>  <Target> (1,983)
Others

>  <Form> (1,983)
Free Base

>  <CAS> (1,983)
674-26-0

>  <URL> (1,983)
http://www.selleckchem.com/products/dl-mevalonic-acid-Lactone.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,984)
4604

>  <Formula> (1,984)
C9H10O3

>  <MolWeight> (1,984)
166.1739

>  <Cat> (1,984)
S4568

>  <Name> (1,984)
Ethylvanillin

>  <Synonyms> (1,984)
Ethylprotal, Bourbonal, Rhodiarome

>  <Target> (1,984)
Others

>  <Form> (1,984)
Free Base

>  <CAS> (1,984)
121-32-4

>  <URL> (1,984)
http://www.selleckchem.com/products/ethylvanillin.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,985)
4605

>  <Formula> (1,985)
C6H10O6

>  <MolWeight> (1,985)
178.14

>  <Cat> (1,985)
S4676

>  <Name> (1,985)
Gluconolactone

>  <Synonyms> (1,985)
N/A

>  <Target> (1,985)
Others

>  <Form> (1,985)
Free Base

>  <CAS> (1,985)
90-80-2

>  <URL> (1,985)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/04192409502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.6334    2.0933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    2.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,986)
4606

>  <Formula> (1,986)
C4H10N2O4

>  <MolWeight> (1,986)
150.1332

>  <Cat> (1,986)
S4950

>  <Name> (1,986)
L(+)-Asparagine monohydrate

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
Others

>  <Form> (1,986)
monohydrate

>  <CAS> (1,986)
5794-13-8

>  <URL> (1,986)
http://www.selleckchem.com/products/l-asparagine-monohydrate.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,987)
4607

>  <Formula> (1,987)
C4H9NO3

>  <MolWeight> (1,987)
119.11916

>  <Cat> (1,987)
S4951

>  <Name> (1,987)
L-Threonine

>  <Synonyms> (1,987)
N/A

>  <Target> (1,987)
Others

>  <Form> (1,987)
Free Base

>  <CAS> (1,987)
72-19-5

>  <URL> (1,987)
http://www.selleckchem.com/products/l-threonine.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4858    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  3 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,988)
4611

>  <Formula> (1,988)
C6H12O6

>  <MolWeight> (1,988)
180.15588

>  <Cat> (1,988)
S5176

>  <Name> (1,988)
Fructose

>  <Synonyms> (1,988)
D-(-)-Fructose, Fruit sugar, levulose, fructosteril, D-fructofuranose, D-arabino-hexulose

>  <Target> (1,988)
Others

>  <Form> (1,988)
Free Base

>  <CAS> (1,988)
57-48-7

>  <URL> (1,988)
http://www.selleckchem.com/products/fructose.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,989)
4616

>  <Formula> (1,989)
C6H10N2O5

>  <MolWeight> (1,989)
190.154

>  <Cat> (1,989)
S5301

>  <Name> (1,989)
Carglumic Acid

>  <Synonyms> (1,989)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (1,989)
CPSase

>  <Form> (1,989)
Free Base

>  <CAS> (1,989)
1188-38-1

>  <URL> (1,989)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,990)
4620

>  <Formula> (1,990)
C3H7NO2

>  <MolWeight> (1,990)
89.09318

>  <Cat> (1,990)
S5526

>  <Name> (1,990)
¦Â-Alanine

>  <Synonyms> (1,990)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (1,990)
Others

>  <Form> (1,990)
Free Base

>  <CAS> (1,990)
107-95-9

>  <URL> (1,990)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,991)
4621

>  <Formula> (1,991)
C13H12Cl2O4

>  <MolWeight> (1,991)
303.13798

>  <Cat> (1,991)
S5561

>  <Name> (1,991)
Ethacrynic Acid

>  <Synonyms> (1,991)
N/A

>  <Target> (1,991)
Others

>  <Form> (1,991)
Free Base

>  <CAS> (1,991)
58-54-8

>  <URL> (1,991)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,992)
4622

>  <Formula> (1,992)
C12H12ClN

>  <MolWeight> (1,992)
205.68338

>  <Cat> (1,992)
S5604

>  <Name> (1,992)
Diphenylamine Hydrochloride

>  <Synonyms> (1,992)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,992)
OXPHOS

>  <Form> (1,992)
Hydrochloride

>  <CAS> (1,992)
537-67-7

>  <URL> (1,992)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,993)
4627

>  <Formula> (1,993)
C17H18N3NaO3S

>  <MolWeight> (1,993)
367.39789

>  <Cat> (1,993)
S5658

>  <Name> (1,993)
Omeprazole Sodium

>  <Synonyms> (1,993)
N/A

>  <Target> (1,993)
P450 (e.g. CYP17),Proton Pump

>  <Form> (1,993)
Sodium Salt

>  <CAS> (1,993)
95510-70-6

>  <URL> (1,993)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,994)
4636

>  <Formula> (1,994)
C19H32O2

>  <MolWeight> (1,994)
292.45618

>  <Cat> (1,994)
S5682

>  <Name> (1,994)
Methyl linolenate

>  <Synonyms> (1,994)
Linolenic acid methyl ester, Methyl alpha-linolenate

>  <Target> (1,994)
Others

>  <Form> (1,994)
Free Base

>  <CAS> (1,994)
301-00-8

>  <URL> (1,994)
http://www.selleckchem.com/products/methyl-linolenate.html

$$$$

csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,995)
4639

>  <Formula> (1,995)
C22H29FO4

>  <MolWeight> (1,995)
376.4616632

>  <Cat> (1,995)
S5685

>  <Name> (1,995)
Desoximetasone

>  <Synonyms> (1,995)
Desoxymethasone, Desoximetasonum

>  <Target> (1,995)
Glucocorticoid Receptor

>  <Form> (1,995)
Free Base

>  <CAS> (1,995)
382-67-2

>  <URL> (1,995)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,996)
4641

>  <Formula> (1,996)
C10H13N5

>  <MolWeight> (1,996)
203.24372

>  <Cat> (1,996)
S5690

>  <Name> (1,996)
Triacanthine

>  <Synonyms> (1,996)
N/A

>  <Target> (1,996)
Others

>  <Form> (1,996)
Free Base

>  <CAS> (1,996)
2365-40-4

>  <URL> (1,996)
http://www.selleckchem.com/products/triacanthine.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,997)
4645

>  <Formula> (1,997)
C61H93N19O15S

>  <MolWeight> (1,997)
1364.57442

>  <Cat> (1,997)
S5695

>  <Name> (1,997)
Icatibant Acetate

>  <Synonyms> (1,997)
HOE-140 acetate

>  <Target> (1,997)
Bradykinin Receptor

>  <Form> (1,997)
Acetate

>  <CAS> (1,997)
138614-30-9

>  <URL> (1,997)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (1,998)
4646

>  <Formula> (1,998)
C16H16N4O2S2

>  <MolWeight> (1,998)
360.45384

>  <Cat> (1,998)
S5696

>  <Name> (1,998)
JNJ0966

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
MMP

>  <Form> (1,998)
Free Base

>  <CAS> (1,998)
315705-75-0

>  <URL> (1,998)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/04192409502D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
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 14  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,999)
4649

>  <Formula> (1,999)
C23H36O7

>  <MolWeight> (1,999)
424.52774

>  <Cat> (1,999)
S5713

>  <Name> (1,999)
Pravastatin

>  <Synonyms> (1,999)
CS-514

>  <Target> (1,999)
HMG-CoA Reductase

>  <Form> (1,999)
Free Base

>  <CAS> (1,999)
81093-37-0

>  <URL> (1,999)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/04192409502D

 41 44  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,000)
4650

>  <Formula> (2,000)
C33H35FN2O5

>  <MolWeight> (2,000)
558.6398032

>  <Cat> (2,000)
S5715

>  <Name> (2,000)
Atorvastatin

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
Autophagy,HMG-CoA Reductase

>  <Form> (2,000)
Free Base

>  <CAS> (2,000)
134523-00-5

>  <URL> (2,000)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/04192409502D

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 10  2  1  0  0  0  0
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  2 13  1  0  0  0  0
 49 51  1  0  0  0  0
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 25 52  1  0  0  0  0
  3  2  1  0  0  0  0
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 23 25  1  0  0  0  0
 49 54  1  1  0  0  0
 19 26  1  1  0  0  0
 23 27  1  6  0  0  0
  5 47  1  6  0  0  0
  5  7  1  1  0  0  0
  4 55  1  1  0  0  0
 55 56  1  0  0  0  0
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 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,001)
4653

>  <Formula> (2,001)
C38H46F4N6O9S

>  <MolWeight> (2,001)
838.8652528

>  <Cat> (2,001)
S5720

>  <Name> (2,001)
Glecaprevir

>  <Synonyms> (2,001)
ABT-493

>  <Target> (2,001)
HCV Protease

>  <Form> (2,001)
Free Base

>  <CAS> (2,001)
1365970-03-1

>  <URL> (2,001)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/04192409502D

 45 49  0  0  0  0  0  0  0  0999 V2000
    6.7000    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2614    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
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 26 29  1  0  0  0  0
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 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
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 22 40  1  0  0  0  0
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 13 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,002)
4655

>  <Formula> (2,002)
C36H32N2O7

>  <MolWeight> (2,002)
604.64848

>  <Cat> (2,002)
S5722

>  <Name> (2,002)
Oxantel Pamoate

>  <Synonyms> (2,002)
N/A

>  <Target> (2,002)
Parasite

>  <Form> (2,002)
pamoate salt

>  <CAS> (2,002)
68813-55-8

>  <URL> (2,002)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4868    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1240    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,003)
4656

>  <Formula> (2,003)
C15H12I3NO4

>  <MolWeight> (2,003)
650.97349

>  <Cat> (2,003)
S5726

>  <Name> (2,003)
Triiodothyronine

>  <Synonyms> (2,003)
T3, Liothyronine, 3,3',5-Triiodo-L-thyronine

>  <Target> (2,003)
THR

>  <Form> (2,003)
Free Base

>  <CAS> (2,003)
6893-02-3

>  <URL> (2,003)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/04192409502D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,004)
4658

>  <Formula> (2,004)
C12H19ClN2O4

>  <MolWeight> (2,004)
290.74326

>  <Cat> (2,004)
S5734

>  <Name> (2,004)
Midodrine hydrochloride

>  <Synonyms> (2,004)
N/A

>  <Target> (2,004)
Adrenergic Receptor

>  <Form> (2,004)
Hydrochloride

>  <CAS> (2,004)
43218-56-0

>  <URL> (2,004)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,005)
4659

>  <Formula> (2,005)
C12H18N2O4

>  <MolWeight> (2,005)
254.28232

>  <Cat> (2,005)
S5735

>  <Name> (2,005)
Midodrine

>  <Synonyms> (2,005)
N/A

>  <Target> (2,005)
Adrenergic Receptor

>  <Form> (2,005)
Free Base

>  <CAS> (2,005)
42794-76-3

>  <URL> (2,005)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1264    2.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4246    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0589    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1723    3.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,006)
4662

>  <Formula> (2,006)
C22H25F2NO4

>  <MolWeight> (2,006)
405.4350064

>  <Cat> (2,006)
S5739

>  <Name> (2,006)
Nebivolol

>  <Synonyms> (2,006)
Bystolic,R 065824

>  <Target> (2,006)
Adrenergic Receptor

>  <Form> (2,006)
Free Base

>  <CAS> (2,006)
118457-14-0

>  <URL> (2,006)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/04192409502D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,007)
4665

>  <Formula> (2,007)
C26H52N6O11S

>  <MolWeight> (2,007)
656.78968

>  <Cat> (2,007)
S5742

>  <Name> (2,007)
Deferoxamine mesylate (Ba 33112)

>  <Synonyms> (2,007)
Desferrioxamine B, DFOM, NSC 644468

>  <Target> (2,007)
Autophagy,Beta Amyloid,Ferroptosis,HIF

>  <Form> (2,007)
mesylate

>  <CAS> (2,007)
138-14-7

>  <URL> (2,007)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,008)
4666

>  <Formula> (2,008)
C18H30O2

>  <MolWeight> (2,008)
278.4296

>  <Cat> (2,008)
S5743

>  <Name> (2,008)
¦Ã-Linolenic acid

>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
Others

>  <Form> (2,008)
Free Base

>  <CAS> (2,008)
506-26-3

>  <URL> (2,008)
http://www.selleckchem.com/products/linolenic-acid.html

$$$$

csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2522    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710    8.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    3.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8326    7.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067    5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1246    6.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3086    8.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688    6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688    7.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6944    8.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,009)
4670

>  <Formula> (2,009)
C21H24O9

>  <MolWeight> (2,009)
420.40986

>  <Cat> (2,009)
S5748

>  <Name> (2,009)
4¡ä-Deoxyphlorizin

>  <Synonyms> (2,009)
N/A

>  <Target> (2,009)
GLUT

>  <Form> (2,009)
Free Base

>  <CAS> (2,009)
4319-68-0

>  <URL> (2,009)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    5.5998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6277    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,010)
4672

>  <Formula> (2,010)
C8H12ClNO3

>  <MolWeight> (2,010)
205.63878

>  <Cat> (2,010)
S5750

>  <Name> (2,010)
DL-Norepinephrine hydrochloride

>  <Synonyms> (2,010)
noradrenaline hydrochloride

>  <Target> (2,010)
Adrenergic Receptor

>  <Form> (2,010)
hydrochloride

>  <CAS> (2,010)
55-27-6

>  <URL> (2,010)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0590    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,011)
4676

>  <Formula> (2,011)
C11H14O2

>  <MolWeight> (2,011)
178.22766

>  <Cat> (2,011)
S5755

>  <Name> (2,011)
Methyl Eugenol

>  <Synonyms> (2,011)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (2,011)
Others

>  <Form> (2,011)
Free Base

>  <CAS> (2,011)
93-15-2

>  <URL> (2,011)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,012)
4677

>  <Formula> (2,012)
C19H38O2

>  <MolWeight> (2,012)
298.50382

>  <Cat> (2,012)
S5756

>  <Name> (2,012)
Methyl Stearate

>  <Synonyms> (2,012)
Methyl Octadecanoate, Stearic Acid methyl ester

>  <Target> (2,012)
Others

>  <Form> (2,012)
Free Base

>  <CAS> (2,012)
112-61-8

>  <URL> (2,012)
http://www.selleckchem.com/products/methyl-stearate.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,013)
4679

>  <Formula> (2,013)
C10H10O3

>  <MolWeight> (2,013)
178.1846

>  <Cat> (2,013)
S5758

>  <Name> (2,013)
2-Methoxycinnamic acid

>  <Synonyms> (2,013)
AI3-11206

>  <Target> (2,013)
Others

>  <Form> (2,013)
Free Base

>  <CAS> (2,013)
6099-03-2

>  <URL> (2,013)
http://www.selleckchem.com/products/2-methoxycinnamic-acid.html

$$$$

csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,014)
4680

>  <Formula> (2,014)
C19H34O2

>  <MolWeight> (2,014)
294.47206

>  <Cat> (2,014)
S5759

>  <Name> (2,014)
Methyl linoleate

>  <Synonyms> (2,014)
Linoleic acid methyl ester

>  <Target> (2,014)
Others

>  <Form> (2,014)
Free Base

>  <CAS> (2,014)
112-63-0

>  <URL> (2,014)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,015)
4682

>  <Formula> (2,015)
C6H8O7

>  <MolWeight> (2,015)
192.12352

>  <Cat> (2,015)
S5761

>  <Name> (2,015)
Citric acid

>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
Others

>  <Form> (2,015)
Free Base

>  <CAS> (2,015)
77-92-9

>  <URL> (2,015)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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>  <Target> (2,016)
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Free Base

>  <CAS> (2,016)
3458-28-4

>  <URL> (2,016)
http://www.selleckchem.com/products/d-mannose.html

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4686

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C24H33NaO5

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>  <Name> (2,017)
Sodium Dehydrocholate

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
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>  <Form> (2,017)
Free Base

>  <CAS> (2,017)
145-41-5

>  <URL> (2,017)
http://www.selleckchem.com/products/sodium-dehydrocholate.html

$$$$

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4688

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C30H53N3O6

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>  <Cat> (2,018)
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RAAS

>  <Form> (2,018)
Free Base

>  <CAS> (2,018)
173334-57-1

>  <URL> (2,018)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/04192409502D

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4693

>  <Formula> (2,019)
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NLRP3

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>  <CAS> (2,019)
1073612-91-5

>  <URL> (2,019)
http://www.selleckchem.com/products/cy-09.html

$$$$

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M  END
>  <Mol_ID> (2,020)
4694

>  <Formula> (2,020)
C17H10F9NO2

>  <MolWeight> (2,020)
431.2524288

>  <Cat> (2,020)
S5775

>  <Name> (2,020)
SR1078

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
ROR

>  <Form> (2,020)
Free Base

>  <CAS> (2,020)
1246525-60-9

>  <URL> (2,020)
http://www.selleckchem.com/products/sr1078.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,021)
4697

>  <Formula> (2,021)
C14H22N2O3

>  <MolWeight> (2,021)
266.33608

>  <Cat> (2,021)
S5779

>  <Name> (2,021)
Trimetazidine

>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
Others

>  <Form> (2,021)
Free Base

>  <CAS> (2,021)
5011-34-7

>  <URL> (2,021)
http://www.selleckchem.com/products/trimetazidine.html

$$$$

csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,022)
4699

>  <Formula> (2,022)
C28H27NO4S

>  <MolWeight> (2,022)
473.58328

>  <Cat> (2,022)
S5781

>  <Name> (2,022)
Raloxifene

>  <Synonyms> (2,022)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (2,022)
Estrogen/progestogen Receptor

>  <Form> (2,022)
Free Base

>  <CAS> (2,022)
84449-90-1

>  <URL> (2,022)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,023)
4700

>  <Formula> (2,023)
C23H25N5O5

>  <MolWeight> (2,023)
451.4751

>  <Cat> (2,023)
S5782

>  <Name> (2,023)
Doxazosin

>  <Synonyms> (2,023)
UK 33274

>  <Target> (2,023)
Adrenergic Receptor

>  <Form> (2,023)
Free Base

>  <CAS> (2,023)
74191-85-8

>  <URL> (2,023)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/04192409502D

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 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,024)
4703

>  <Formula> (2,024)
C31H44N2O5S

>  <MolWeight> (2,024)
556.75646

>  <Cat> (2,024)
S5787

>  <Name> (2,024)
Dronedarone

>  <Synonyms> (2,024)
SR33589

>  <Target> (2,024)
Adrenergic Receptor

>  <Form> (2,024)
Free Base

>  <CAS> (2,024)
141626-36-0

>  <URL> (2,024)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,025)
4704

>  <Formula> (2,025)
C16H17BrN2S

>  <MolWeight> (2,025)
349.28858

>  <Cat> (2,025)
S5791

>  <Name> (2,025)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (2,025)
N/A

>  <Target> (2,025)
p53

>  <Form> (2,025)
hydrobromide

>  <CAS> (2,025)
511296-88-1

>  <URL> (2,025)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.6931   11.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    9.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1911    9.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124   12.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0759   11.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    8.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064    8.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4208    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1872    7.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    5.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
 12 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
 13 34  1  1  0  0  0
 27 35  1  6  0  0  0
 14 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
>  <Mol_ID> (2,026)
4707

>  <Formula> (2,026)
C26H43NO5

>  <MolWeight> (2,026)
449.62332

>  <Cat> (2,026)
S5794

>  <Name> (2,026)
Glycochenodeoxycholic acid

>  <Synonyms> (2,026)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (2,026)
Others

>  <Form> (2,026)
Free Base

>  <CAS> (2,026)
640-79-9

>  <URL> (2,026)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4224    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.5864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4224    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (2,027)
4708

>  <Formula> (2,027)
C12H13N

>  <MolWeight> (2,027)
171.23832

>  <Cat> (2,027)
S5795

>  <Name> (2,027)
Rasagiline

>  <Synonyms> (2,027)
TVP-1012

>  <Target> (2,027)
MAO

>  <Form> (2,027)
Free Base

>  <CAS> (2,027)
136236-51-6

>  <URL> (2,027)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,028)
4709

>  <Formula> (2,028)
C15H11Cl2NO3

>  <MolWeight> (2,028)
324.15874

>  <Cat> (2,028)
S5800

>  <Name> (2,028)
Alda 1

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
Dehydrogenase

>  <Form> (2,028)
Free Base

>  <CAS> (2,028)
349438-38-6

>  <URL> (2,028)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
  9 10  1  0  0  0  0
  2  9  1  1  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,029)
4710

>  <Formula> (2,029)
C8H15N3O4

>  <MolWeight> (2,029)
217.2224

>  <Cat> (2,029)
S5801

>  <Name> (2,029)
Ala-Gln

>  <Synonyms> (2,029)
l-alanyl-l-glutamine

>  <Target> (2,029)
Others

>  <Form> (2,029)
Free Base

>  <CAS> (2,029)
39537-23-0

>  <URL> (2,029)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/04192409502D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4437    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.0181    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0754    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,030)
4711

>  <Formula> (2,030)
C15H24ClNO2

>  <MolWeight> (2,030)
285.80956

>  <Cat> (2,030)
S5802

>  <Name> (2,030)
Alprenolol hydrochloride

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
Adrenergic Receptor

>  <Form> (2,030)
Hydrochloride

>  <CAS> (2,030)
13707-88-5

>  <URL> (2,030)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4321    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    3.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,031)
4712

>  <Formula> (2,031)
C14H9NO4

>  <MolWeight> (2,031)
255.22556

>  <Cat> (2,031)
S5803

>  <Name> (2,031)
Alrestatin

>  <Synonyms> (2,031)
N/A

>  <Target> (2,031)
Aldose Reductase

>  <Form> (2,031)
Free Base

>  <CAS> (2,031)
51411-04-2

>  <URL> (2,031)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,032)
4713

>  <Formula> (2,032)
C5H10N2O2S

>  <MolWeight> (2,032)
162.2101

>  <Cat> (2,032)
S5804

>  <Name> (2,032)
N-Acetylcysteine amide

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (2,032)
Free Base

>  <CAS> (2,032)
38520-57-9

>  <URL> (2,032)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/04192409502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8699    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    2.7932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6546    2.8017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8784    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    3.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0768    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4477    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6268    3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    5.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4329    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0960    6.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    7.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    6.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    2.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    2.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    6.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  6  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  1  0  0  0
 11 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,033)
4714

>  <Formula> (2,033)
C21H34O2

>  <MolWeight> (2,033)
318.49346

>  <Cat> (2,033)
S5805

>  <Name> (2,033)
Allopregnanolone

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
GABA Receptor

>  <Form> (2,033)
Free Base

>  <CAS> (2,033)
516-54-1

>  <URL> (2,033)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    4.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,034)
4715

>  <Formula> (2,034)
C20H26N2O3

>  <MolWeight> (2,034)
342.43204

>  <Cat> (2,034)
S5806

>  <Name> (2,034)
Cilostamide

>  <Synonyms> (2,034)
OPC 3689

>  <Target> (2,034)
PDE

>  <Form> (2,034)
Free Base

>  <CAS> (2,034)
68550-75-4

>  <URL> (2,034)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/04192409502D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,035)
4720

>  <Formula> (2,035)
C22H28ClNO5

>  <MolWeight> (2,035)
421.91442

>  <Cat> (2,035)
S5812

>  <Name> (2,035)
Choline Fenofibrate

>  <Synonyms> (2,035)
ABT-335

>  <Target> (2,035)
PPAR

>  <Form> (2,035)
Free Base

>  <CAS> (2,035)
856676-23-8

>  <URL> (2,035)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,036)
4721

>  <Formula> (2,036)
C12H17N3O3S

>  <MolWeight> (2,036)
283.34668

>  <Cat> (2,036)
S5814

>  <Name> (2,036)
cariporide

>  <Synonyms> (2,036)
HOE-642

>  <Target> (2,036)
Sodium Channel

>  <Form> (2,036)
Free Base

>  <CAS> (2,036)
159138-80-4

>  <URL> (2,036)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7908    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    0.6977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2384    4.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    3.3975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    4.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    4.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    2.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5332    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    5.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,037)
4724

>  <Formula> (2,037)
C19H18N2O5S2

>  <MolWeight> (2,037)
418.48662

>  <Cat> (2,037)
S5817

>  <Name> (2,037)
GSK0660

>  <Synonyms> (2,037)
N/A

>  <Target> (2,037)
PPAR

>  <Form> (2,037)
Free Base

>  <CAS> (2,037)
1014691-61-2

>  <URL> (2,037)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/04192409502D

 30 34  0  0  0  0  0  0  0  0999 V2000
    8.3150    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,038)
4725

>  <Formula> (2,038)
C21H16FN7O

>  <MolWeight> (2,038)
401.3964432

>  <Cat> (2,038)
S5818

>  <Name> (2,038)
acalisib (GS-9820)

>  <Synonyms> (2,038)
CAL-120

>  <Target> (2,038)
PI3K

>  <Form> (2,038)
Free Base

>  <CAS> (2,038)
870281-34-8

>  <URL> (2,038)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.6550    1.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2463    3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    0.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    3.0273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4208    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,039)
4727

>  <Formula> (2,039)
C5H9NO3

>  <MolWeight> (2,039)
131.12986

>  <Cat> (2,039)
S5820

>  <Name> (2,039)
L-Hydroxyproline

>  <Synonyms> (2,039)
trans-4-Hydroxy-L-proline

>  <Target> (2,039)
Others

>  <Form> (2,039)
Free Base

>  <CAS> (2,039)
51-35-4

>  <URL> (2,039)
http://www.selleckchem.com/products/l-hydroxyproline.html

$$$$

csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4765    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3334    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9023    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,040)
4728

>  <Formula> (2,040)
C18H32O2

>  <MolWeight> (2,040)
280.44548

>  <Cat> (2,040)
S5821

>  <Name> (2,040)
Linoleic acid

>  <Synonyms> (2,040)
9,12-octadecadienoic acid

>  <Target> (2,040)
Others

>  <Form> (2,040)
Free Base

>  <CAS> (2,040)
60-33-3

>  <URL> (2,040)
http://www.selleckchem.com/products/linoleic-acid.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5642    1.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4869    0.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
4730

>  <Formula> (2,041)
C5H7NO3

>  <MolWeight> (2,041)
129.11398

>  <Cat> (2,041)
S5823

>  <Name> (2,041)
L-Pyroglutamic acid

>  <Synonyms> (2,041)
L-pyroglutamate, 5-Oxoproline, pidolic acid

>  <Target> (2,041)
Others

>  <Form> (2,041)
Free Base

>  <CAS> (2,041)
98-79-3

>  <URL> (2,041)
http://www.selleckchem.com/products/l-pyroglutamic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4202    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    2.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,042)
4731

>  <Formula> (2,042)
C9H10O

>  <MolWeight> (2,042)
134.1751

>  <Cat> (2,042)
S5824

>  <Name> (2,042)
Cinnamyl alcohol

>  <Synonyms> (2,042)
N/A

>  <Target> (2,042)
PPAR

>  <Form> (2,042)
Free Base

>  <CAS> (2,042)
104-54-1

>  <URL> (2,042)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,043)
4732

>  <Formula> (2,043)
C12H14O4

>  <MolWeight> (2,043)
222.23716

>  <Cat> (2,043)
S5826

>  <Name> (2,043)
Monobutyl phthalate

>  <Synonyms> (2,043)
N/A

>  <Target> (2,043)
Others

>  <Form> (2,043)
Free Base

>  <CAS> (2,043)
131-70-4

>  <URL> (2,043)
http://www.selleckchem.com/products/monobutyl-phthalate.html

$$$$

csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,044)
4733

>  <Formula> (2,044)
C12H22O2

>  <MolWeight> (2,044)
198.30188

>  <Cat> (2,044)
S5827

>  <Name> (2,044)
Citronellyl acetate

>  <Synonyms> (2,044)
Citronellol acetate

>  <Target> (2,044)
Others

>  <Form> (2,044)
Free Base

>  <CAS> (2,044)
150-84-5

>  <URL> (2,044)
http://www.selleckchem.com/products/citronellyl-acetate.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
4734

>  <Formula> (2,045)
C6H10O3

>  <MolWeight> (2,045)
130.1418

>  <Cat> (2,045)
S6024

>  <Name> (2,045)
Ethyl acetoacetate

>  <Synonyms> (2,045)
N/A

>  <Target> (2,045)
Others

>  <Form> (2,045)
Free Base

>  <CAS> (2,045)
141-97-9

>  <URL> (2,045)
https://www.selleckchem.com/products/ethyl-acetoacetate.html

$$$$

csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9741    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,046)
4735

>  <Formula> (2,046)
C17H34O4

>  <MolWeight> (2,046)
302.44946

>  <Cat> (2,046)
S5829

>  <Name> (2,046)
Monomyristin

>  <Synonyms> (2,046)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (2,046)
Fungal

>  <Form> (2,046)
Free Base

>  <CAS> (2,046)
589-68-4

>  <URL> (2,046)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1595    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    2.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,047)
4738

>  <Formula> (2,047)
C5H5NO2

>  <MolWeight> (2,047)
111.0987

>  <Cat> (2,047)
S5832

>  <Name> (2,047)
Pyrrole-2-carboxylic acid

>  <Synonyms> (2,047)
2-Pyrrolecarboxylic acid

>  <Target> (2,047)
Others

>  <Form> (2,047)
Free Base

>  <CAS> (2,047)
634-97-9

>  <URL> (2,047)
http://www.selleckchem.com/products/pyrrole-2-carboxylic-acid.html

$$$$

csChFnd80/04192409502D

 37 42  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4323    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0399    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6093    2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3941    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9408    3.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9408    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6093    5.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0734    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3524    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9271    1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4850    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7639    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9103    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7777    5.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4987    4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3386    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,048)
4745

>  <Formula> (2,048)
C29H25N3O4S

>  <MolWeight> (2,048)
511.5915

>  <Cat> (2,048)
S8790

>  <Name> (2,048)
ML385

>  <Synonyms> (2,048)
N/A

>  <Target> (2,048)
Ferroptosis,Nrf2

>  <Form> (2,048)
Free Base

>  <CAS> (2,048)
846557-71-9

>  <URL> (2,048)
http://www.selleckchem.com/products/ml385.html

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csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,049)
4746

>  <Formula> (2,049)
C22H21F3N6O2

>  <MolWeight> (2,049)
458.4363496

>  <Cat> (2,049)
S8801

>  <Name> (2,049)
CC-90003

>  <Synonyms> (2,049)
N/A

>  <Target> (2,049)
ERK

>  <Form> (2,049)
Free Base

>  <CAS> (2,049)
1621999-82-3

>  <URL> (2,049)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,050)
4747

>  <Formula> (2,050)
C27H19ClN2O3

>  <MolWeight> (2,050)
454.90436

>  <Cat> (2,050)
S8803

>  <Name> (2,050)
MK-3903

>  <Synonyms> (2,050)
N/A

>  <Target> (2,050)
AMPK

>  <Form> (2,050)
Free Base

>  <CAS> (2,050)
1219737-12-8

>  <URL> (2,050)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,051)
4751

>  <Formula> (2,051)
C9H8O

>  <MolWeight> (2,051)
132.15922

>  <Cat> (2,051)
S9346

>  <Name> (2,051)
1-Indanone

>  <Synonyms> (2,051)
Indan-1-one, Alpha-Indanone

>  <Target> (2,051)
Others

>  <Form> (2,051)
Free Base

>  <CAS> (2,051)
83-33-0

>  <URL> (2,051)
http://www.selleckchem.com/products/1-indanone.html

$$$$

csChFnd80/04192409502D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
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4755

>  <Formula> (2,052)
C12H22O11

>  <MolWeight> (2,052)
342.29648

>  <Cat> (2,052)
S9448

>  <Name> (2,052)
D-(+)-Turanose

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
Others

>  <Form> (2,052)
Free Base

>  <CAS> (2,052)
547-25-1

>  <URL> (2,052)
http://www.selleckchem.com/products/d-turanose.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,053)
4756

>  <Formula> (2,053)
C6H6N2O2

>  <MolWeight> (2,053)
138.12404

>  <Cat> (2,053)
S9449

>  <Name> (2,053)
Urocanic acid

>  <Synonyms> (2,053)
N/A

>  <Target> (2,053)
Others

>  <Form> (2,053)
Free Base

>  <CAS> (2,053)
104-98-3

>  <URL> (2,053)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/04192409502D

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   10.1247    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3619    3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    4.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001    4.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    4.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    3.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    6.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,054)
4757

>  <Formula> (2,054)
C9H13N2O9P

>  <MolWeight> (2,054)
324.181281

>  <Cat> (2,054)
S9451

>  <Name> (2,054)
Uridine 5'-monophosphate

>  <Synonyms> (2,054)
Uridylic acid, 5'-Uridylic acid, Uridine phosphate, 5'-UMP, Uridine 5'-phosphoric acid

>  <Target> (2,054)
DNA/RNA Synthesis

>  <Form> (2,054)
Free Base

>  <CAS> (2,054)
58-97-9

>  <URL> (2,054)
http://www.selleckchem.com/products/uridine-5-monophosphate.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,055)
4758

>  <Formula> (2,055)
C11H20O2

>  <MolWeight> (2,055)
184.2753

>  <Cat> (2,055)
S9452

>  <Name> (2,055)
10-Undecenoic acid

>  <Synonyms> (2,055)
N/A

>  <Target> (2,055)
Others

>  <Form> (2,055)
Free Base

>  <CAS> (2,055)
112-38-9

>  <URL> (2,055)
http://www.selleckchem.com/products/10-undecenoic-acid.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,056)
4759

>  <Formula> (2,056)
C11H22O2

>  <MolWeight> (2,056)
186.29118

>  <Cat> (2,056)
S9454

>  <Name> (2,056)
Undecanoic acid

>  <Synonyms> (2,056)
Undecylic acid

>  <Target> (2,056)
Others

>  <Form> (2,056)
Free Base

>  <CAS> (2,056)
112-37-8

>  <URL> (2,056)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4218    2.9099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2091    3.6060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4218    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    4.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921    4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.2102    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    4.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    1.4247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,057)
4763

>  <Formula> (2,057)
C11H22ClN

>  <MolWeight> (2,057)
203.75208

>  <Cat> (2,057)
S9459

>  <Name> (2,057)
Mecamylamine Hydrochloride

>  <Synonyms> (2,057)
N/A

>  <Target> (2,057)
AChR

>  <Form> (2,057)
Hydrochloride

>  <CAS> (2,057)
826-39-1

>  <URL> (2,057)
N/A

$$$$

csChFnd80/04192409502D

 42 41  0  0  0  0  0  0  0  0999 V2000
    9.6973   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   13.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   11.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   17.4846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1238   11.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990   11.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   18.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,058)
4766

>  <Formula> (2,058)
C32H52Br2N4O4

>  <MolWeight> (2,058)
716.58768

>  <Cat> (2,058)
S9463

>  <Name> (2,058)
Demecarium Bromide

>  <Synonyms> (2,058)
N/A

>  <Target> (2,058)
AChR

>  <Form> (2,058)
Bromide

>  <CAS> (2,058)
56-94-0

>  <URL> (2,058)
N/A

$$$$

csChFnd80/04192409502D

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.0771   11.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2945   10.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   10.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   11.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    9.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   11.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   11.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   13.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    9.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    9.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   12.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   14.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    7.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   12.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1683   12.5506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   13.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509   14.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6422   14.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0770   13.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500    3.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3674    2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    2.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    4.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    3.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    4.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    6.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412    4.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325    6.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6238    7.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1500    5.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7744    8.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1744    8.2679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1623    9.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1673    6.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5696    8.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13  1  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 23  1  0  0  0  0
 37 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,059)
4771

>  <Formula> (2,059)
C36H60N2O8S

>  <MolWeight> (2,059)
680.9352

>  <Cat> (2,059)
S9470

>  <Name> (2,059)
Penbutolol Sulfate

>  <Synonyms> (2,059)
(-)-Terbuclomine

>  <Target> (2,059)
Adrenergic Receptor

>  <Form> (2,059)
Sulfate

>  <CAS> (2,059)
38363-32-5

>  <URL> (2,059)
https://www.selleckchem.com/products/penbutolol-sulfate.html

$$$$

csChFnd80/04192409502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6428    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    3.9154    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4334    1.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    1.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    3.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    2.2421    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6805    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557    2.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,060)
4773

>  <Formula> (2,060)
C12H21N5O3

>  <MolWeight> (2,060)
283.32684

>  <Cat> (2,060)
S9472

>  <Name> (2,060)
Oxtriphylline

>  <Synonyms> (2,060)
N/A

>  <Target> (2,060)
PDE Inhibitor, Adenosine receptor, & Histone deacetylase

>  <Form> (2,060)
Free Base

>  <CAS> (2,060)
4499-40-5

>  <URL> (2,060)
N/A

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6335    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,061)
4779

>  <Formula> (2,061)
C10H12O2

>  <MolWeight> (2,061)
164.20108

>  <Cat> (2,061)
S9480

>  <Name> (2,061)
Raspberry Ketone

>  <Synonyms> (2,061)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (2,061)
PPAR

>  <Form> (2,061)
Free Base

>  <CAS> (2,061)
5471-51-2

>  <URL> (2,061)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/04192409502D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2811    4.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6420    4.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8545    4.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.6977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9435    5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    8.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    4.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5080    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9390    6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    6.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287    9.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9420    8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,062)
4788

>  <Formula> (2,062)
C30H48O6

>  <MolWeight> (2,062)
504.69852

>  <Cat> (2,062)
S9502

>  <Name> (2,062)
Madecassic acid

>  <Synonyms> (2,062)
Brahmic acid

>  <Target> (2,062)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (2,062)
Free Base

>  <CAS> (2,062)
18449-41-7

>  <URL> (2,062)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9259    6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2100    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  5  1  0  0  0  0
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 14  7  1  0  0  0  0
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 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
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 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,063)
4789

>  <Formula> (2,063)
C30H46O3

>  <MolWeight> (2,063)
454.68444

>  <Cat> (2,063)
S9505

>  <Name> (2,063)
Oleanonic Acid

>  <Synonyms> (2,063)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (2,063)
Others

>  <Form> (2,063)
Free Base

>  <CAS> (2,063)
17990-42-0

>  <URL> (2,063)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,064)
4790

>  <Formula> (2,064)
C8H11NO3

>  <MolWeight> (2,064)
169.17784

>  <Cat> (2,064)
S9507

>  <Name> (2,064)
(?)-Norepinephrine

>  <Synonyms> (2,064)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (2,064)
Adrenergic Receptor

>  <Form> (2,064)
Free Base

>  <CAS> (2,064)
51-41-2

>  <URL> (2,064)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/04192409502D

 68 71  0  0  0  0  0  0  0  0999 V2000
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    9.6864    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4189    6.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4800   11.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,065)
4794

>  <Formula> (2,065)
C44H64O24

>  <MolWeight> (2,065)
976.96456

>  <Cat> (2,065)
S9511

>  <Name> (2,065)
Crocin I

>  <Synonyms> (2,065)
N/A

>  <Target> (2,065)
Others

>  <Form> (2,065)
Free Base

>  <CAS> (2,065)
94238-00-3

>  <URL> (2,065)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/04192409502D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 20  4  1  0  0  0  0
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 13  5  1  0  0  0  0
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 10  6  1  0  0  0  0
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 14  7  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,066)
4795

>  <Formula> (2,066)
C30H48O5

>  <MolWeight> (2,066)
488.69912

>  <Cat> (2,066)
S9514

>  <Name> (2,066)
Rotundic acid

>  <Synonyms> (2,066)
Rutundic acid

>  <Target> (2,066)
Akt,mTOR,p38 MAPK

>  <Form> (2,066)
Free Base

>  <CAS> (2,066)
20137-37-5

>  <URL> (2,066)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/04192409502D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,067)
4796

>  <Formula> (2,067)
C30H50O2

>  <MolWeight> (2,067)
442.7168

>  <Cat> (2,067)
S9551

>  <Name> (2,067)
Uvaol

>  <Synonyms> (2,067)
N/A

>  <Target> (2,067)
Immunology & Inflammation related

>  <Form> (2,067)
Free Base

>  <CAS> (2,067)
545-46-0

>  <URL> (2,067)
https://www.selleckchem.com/products/uvaol.html

$$$$

csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,068)
4801

>  <Formula> (2,068)
C30H48O4

>  <MolWeight> (2,068)
472.69972

>  <Cat> (2,068)
S9562

>  <Name> (2,068)
Pomolic acid

>  <Synonyms> (2,068)
N/A

>  <Target> (2,068)
Apoptosis related

>  <Form> (2,068)
Free Base

>  <CAS> (2,068)
13849-91-7

>  <URL> (2,068)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/04192409502D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 27 29  1  0  0  0  0
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 30 33  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 37 42  2  0  0  0  0
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 42 44  1  0  0  0  0
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 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
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 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (2,069)
4804

>  <Formula> (2,069)
C36H49N5O8S

>  <MolWeight> (2,069)
711.86796

>  <Cat> (2,069)
S9567

>  <Name> (2,069)
Indinavir Sulfate

>  <Synonyms> (2,069)
Crixivan, L-735524, MK-639

>  <Target> (2,069)
COVID-19,HIV Protease

>  <Form> (2,069)
Sulfate

>  <CAS> (2,069)
157810-81-6

>  <URL> (2,069)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
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  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (2,070)
4805

>  <Formula> (2,070)
C9H17Cl2N5O3

>  <MolWeight> (2,070)
314.16898

>  <Cat> (2,070)
S9568

>  <Name> (2,070)
Sapropterin Dihydrochloride

>  <Synonyms> (2,070)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (2,070)
Hydroxylase

>  <Form> (2,070)
Dihydrochloride

>  <CAS> (2,070)
69056-38-8

>  <URL> (2,070)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0163    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,071)
4807

>  <Formula> (2,071)
C7H6O2

>  <MolWeight> (2,071)
122.12134

>  <Cat> (2,071)
S5688

>  <Name> (2,071)
Tropolone (NSC 89303)

>  <Synonyms> (2,071)
2-Hydroxytropone, Purpurocatechol

>  <Target> (2,071)
Others

>  <Form> (2,071)
free base

>  <CAS> (2,071)
533-75-5

>  <URL> (2,071)
https://www.selleckchem.com/products/tropolone.html

$$$$

csChFnd80/04192409502D

  5  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    2.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
>  <Mol_ID> (2,072)
4809

>  <Formula> (2,072)
C3H4N2

>  <MolWeight> (2,072)
68.07726

>  <Cat> (2,072)
S6006

>  <Name> (2,072)
Imidazole

>  <Synonyms> (2,072)
1,3-diazole; glyoxaline; 1,3-diazacyclopenta-2,4-diene

>  <Target> (2,072)
Others

>  <Form> (2,072)
free base

>  <CAS> (2,072)
288-32-4

>  <URL> (2,072)
http://www.selleck.cn/products/imidazole.html

$$$$

csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.9597    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    3.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    2.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,073)
4810

>  <Formula> (2,073)
C15H16O2

>  <MolWeight> (2,073)
228.28634

>  <Cat> (2,073)
S6007

>  <Name> (2,073)
Bisphenol A

>  <Synonyms> (2,073)
N/A

>  <Target> (2,073)
Others

>  <Form> (2,073)
free base

>  <CAS> (2,073)
80-05-7

>  <URL> (2,073)
http://www.selleck.cn/products/bisphenol-a.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2196    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    6.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,074)
4811

>  <Formula> (2,074)
C7H6O2

>  <MolWeight> (2,074)
122.12134

>  <Cat> (2,074)
S6008

>  <Name> (2,074)
p-Hydroxybenzaldehyde

>  <Synonyms> (2,074)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (2,074)
GABA Receptor

>  <Form> (2,074)
free base

>  <CAS> (2,074)
123-08-0

>  <URL> (2,074)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,075)
4812

>  <Formula> (2,075)
C8H14O2

>  <MolWeight> (2,075)
142.19556

>  <Cat> (2,075)
S6162

>  <Name> (2,075)
2-Octenoic acid

>  <Synonyms> (2,075)
2-Octenoate

>  <Target> (2,075)
Others

>  <Form> (2,075)
free base

>  <CAS> (2,075)
1871-67-6

>  <URL> (2,075)
http://www.selleck.cn/products/2-octenoic-acid.html

$$$$

csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,076)
4813

>  <Formula> (2,076)
C12H20O4

>  <MolWeight> (2,076)
228.2848

>  <Cat> (2,076)
S6163

>  <Name> (2,076)
Traumatic acid

>  <Synonyms> (2,076)
Trans-2-dodecenedioic acid

>  <Target> (2,076)
Others

>  <Form> (2,076)
free base

>  <CAS> (2,076)
6402-36-4

>  <URL> (2,076)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
4814

>  <Formula> (2,077)
C10H18O

>  <MolWeight> (2,077)
154.24932

>  <Cat> (2,077)
S6164

>  <Name> (2,077)
(-)-Citronellal

>  <Synonyms> (2,077)
N/A

>  <Target> (2,077)
Others

>  <Form> (2,077)
free base

>  <CAS> (2,077)
5949-05-3

>  <URL> (2,077)
http://www.selleck.cn/products/citronellal.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,078)
4816

>  <Formula> (2,078)
C6H10O2

>  <MolWeight> (2,078)
114.1424

>  <Cat> (2,078)
S6167

>  <Name> (2,078)
2-Methyl-4-pentenoic Acid

>  <Synonyms> (2,078)
N/A

>  <Target> (2,078)
Others

>  <Form> (2,078)
free base

>  <CAS> (2,078)
1575-74-2

>  <URL> (2,078)
http://www.selleck.cn/products/2-methyl-4-pentenoic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,079)
4817

>  <Formula> (2,079)
C6H6O4

>  <MolWeight> (2,079)
142.10944

>  <Cat> (2,079)
S6168

>  <Name> (2,079)
trans-trans-Muconic acid

>  <Synonyms> (2,079)
N/A

>  <Target> (2,079)
Others

>  <Form> (2,079)
free base

>  <CAS> (2,079)
3588-17-8

>  <URL> (2,079)
http://www.selleck.cn/products/trans-trans-muconic-acid.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,080)
4818

>  <Formula> (2,080)
C7H12O4

>  <MolWeight> (2,080)
160.16778

>  <Cat> (2,080)
S6169

>  <Name> (2,080)
3-Methyladipic acid

>  <Synonyms> (2,080)
3-Methyladipate, ¦Â-Methyladipic acid, ¦Â-Methyladipate

>  <Target> (2,080)
Others

>  <Form> (2,080)
free base

>  <CAS> (2,080)
3058-01-3

>  <URL> (2,080)
http://www.selleck.cn/products/3-methyladipic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,081)
4820

>  <Formula> (2,081)
C6H8O4

>  <MolWeight> (2,081)
144.12532

>  <Cat> (2,081)
S6171

>  <Name> (2,081)
trans-¦Â-Hydromuconic acid

>  <Synonyms> (2,081)
trans-2-Butene-1,4-dicarboxylic Acid, 3-hexenediodicacid, ¦Â-Hydromuconic acid

>  <Target> (2,081)
Others

>  <Form> (2,081)
free base

>  <CAS> (2,081)
4436-74-2

>  <URL> (2,081)
http://www.selleck.cn/products/trans-hydromuconic-acid.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,082)
4824

>  <Formula> (2,082)
C8H15NOS2

>  <MolWeight> (2,082)
205.3408

>  <Cat> (2,082)
S6178

>  <Name> (2,082)
DL-6,8-Thioctamide

>  <Synonyms> (2,082)
alpha-Lipoic amide

>  <Target> (2,082)
Others

>  <Form> (2,082)
free base

>  <CAS> (2,082)
940-69-2

>  <URL> (2,082)
http://www.selleck.cn/products/dl-6-8-thioctamide.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,083)
4825

>  <Formula> (2,083)
C6H12O6

>  <MolWeight> (2,083)
180.15588

>  <Cat> (2,083)
S6180

>  <Name> (2,083)
L-Gulose

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
Others

>  <Form> (2,083)
free base

>  <CAS> (2,083)
6027-89-0

>  <URL> (2,083)
http://www.selleck.cn/products/l-gulose.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,084)
4826

>  <Formula> (2,084)
C7H13NO3

>  <MolWeight> (2,084)
159.18302

>  <Cat> (2,084)
S6181

>  <Name> (2,084)
N-Isovaleroylglycine

>  <Synonyms> (2,084)
N/A

>  <Target> (2,084)
Others

>  <Form> (2,084)
free base

>  <CAS> (2,084)
16284-60-9

>  <URL> (2,084)
http://www.selleck.cn/products/n-Isovaleroylglycine.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8069    2.4425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2768    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9394    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    3.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6694    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4683    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    4.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    2.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5  7  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (2,085)
4827

>  <Formula> (2,085)
C6H10O6

>  <MolWeight> (2,085)
178.14

>  <Cat> (2,085)
S6182

>  <Name> (2,085)
L-Gulono-1,4-lactone

>  <Synonyms> (2,085)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (2,085)
Others

>  <Form> (2,085)
free base

>  <CAS> (2,085)
1128-23-0

>  <URL> (2,085)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,086)
4828

>  <Formula> (2,086)
C5H10O3

>  <MolWeight> (2,086)
118.1311

>  <Cat> (2,086)
S6183

>  <Name> (2,086)
2-Hydroxy-2-methylbutanoic acid

>  <Synonyms> (2,086)
N/A

>  <Target> (2,086)
Others

>  <Form> (2,086)
free base

>  <CAS> (2,086)
3739-30-8

>  <URL> (2,086)
http://www.selleck.cn/products/2-hydroxy-2-methylbutanoic-acid.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5964    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    3.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,087)
4829

>  <Formula> (2,087)
C4H6N2O2

>  <MolWeight> (2,087)
114.10264

>  <Cat> (2,087)
S6184

>  <Name> (2,087)
N-Methylhydantoin

>  <Synonyms> (2,087)
1-Methylhydantoin, Dioxy-creatinine

>  <Target> (2,087)
Others

>  <Form> (2,087)
free base

>  <CAS> (2,087)
616-04-6

>  <URL> (2,087)
http://www.selleck.cn/products/n-methylhydantoin.html

$$$$

csChFnd80/04192409502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,088)
4830

>  <Formula> (2,088)
C20H32O2

>  <MolWeight> (2,088)
304.46688

>  <Cat> (2,088)
S6185

>  <Name> (2,088)
Arachidonic acid

>  <Synonyms> (2,088)
Arachidonate

>  <Target> (2,088)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,088)
free base

>  <CAS> (2,088)
506-32-1

>  <URL> (2,088)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,089)
4831

>  <Formula> (2,089)
C7H16N2O

>  <MolWeight> (2,089)
144.21474

>  <Cat> (2,089)
S6187

>  <Name> (2,089)
N-(5-Aminopentyl)acetamide

>  <Synonyms> (2,089)
Monoacetylcadaverine, N-Acetylcadaverine

>  <Target> (2,089)
Others

>  <Form> (2,089)
free base

>  <CAS> (2,089)
32343-73-0

>  <URL> (2,089)
http://www.selleck.cn/products/n-aminopentyl-acetamide.html

$$$$

csChFnd80/04192409502D

  8  6  0  0  0  0  0  0  0  0999 V2000
    6.1883    1.9270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,090)
4834

>  <Formula> (2,090)
C2H5NaO4S

>  <MolWeight> (2,090)
148.11347

>  <Cat> (2,090)
S6190

>  <Name> (2,090)
Isethionic acid sodium salt

>  <Synonyms> (2,090)
N/A

>  <Target> (2,090)
Others

>  <Form> (2,090)
free base

>  <CAS> (2,090)
1562-00-1

>  <URL> (2,090)
http://www.selleck.cn/products/Isethionic-acid-sodium-salt.html

$$$$

csChFnd80/04192409502D

  4  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.7331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,091)
4836

>  <Formula> (2,091)
C2H8ClN

>  <MolWeight> (2,091)
81.54462

>  <Cat> (2,091)
S6197

>  <Name> (2,091)
Dimethylamine hydrochloride

>  <Synonyms> (2,091)
N/A

>  <Target> (2,091)
Others

>  <Form> (2,091)
hydrochloride

>  <CAS> (2,091)
506-59-2

>  <URL> (2,091)
http://www.selleck.cn/products/dimethylamine-hydrochloride.html

$$$$

csChFnd80/04192409502D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,092)
4838

>  <Formula> (2,092)
C4H8S

>  <MolWeight> (2,092)
88.17132

>  <Cat> (2,092)
S6204

>  <Name> (2,092)
Allyl Methyl Sulfide

>  <Synonyms> (2,092)
3-Methylthio-1-propene

>  <Target> (2,092)
Others

>  <Form> (2,092)
free base

>  <CAS> (2,092)
10152-76-8

>  <URL> (2,092)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,093)
4839

>  <Formula> (2,093)
C7H13NO3S

>  <MolWeight> (2,093)
191.24802

>  <Cat> (2,093)
S6205

>  <Name> (2,093)
N-Acetyl-L-methionine

>  <Synonyms> (2,093)
Ac-Met-OH

>  <Target> (2,093)
Others

>  <Form> (2,093)
free base

>  <CAS> (2,093)
65-82-7

>  <URL> (2,093)
http://www.selleck.cn/products/n-acetyl-l-methionine.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,094)
4840

>  <Formula> (2,094)
C5H8O3

>  <MolWeight> (2,094)
116.11522

>  <Cat> (2,094)
S6207

>  <Name> (2,094)
Levulinic acid

>  <Synonyms> (2,094)
4-oxopentanoic acid, ¦Â-Acetylpropionic acid, 3-Acetopropionic acid, ¦Ã-ketovaleric acid

>  <Target> (2,094)
Others

>  <Form> (2,094)
free base

>  <CAS> (2,094)
123-76-2

>  <URL> (2,094)
http://www.selleck.cn/products/levulinic-acid.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0312    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,095)
4841

>  <Formula> (2,095)
C7H12O4

>  <MolWeight> (2,095)
160.16778

>  <Cat> (2,095)
S6208

>  <Name> (2,095)
Diethyl malonate

>  <Synonyms> (2,095)
N/A

>  <Target> (2,095)
Others

>  <Form> (2,095)
free base

>  <CAS> (2,095)
105-53-3

>  <URL> (2,095)
http://www.selleck.cn/products/diethyl-malonate.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6367    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    5.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    3.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,096)
4844

>  <Formula> (2,096)
C8H6O4

>  <MolWeight> (2,096)
166.13084

>  <Cat> (2,096)
S6215

>  <Name> (2,096)
Phthalic acid

>  <Synonyms> (2,096)
1,2-Benzenedioic acid

>  <Target> (2,096)
Others

>  <Form> (2,096)
free base

>  <CAS> (2,096)
88-99-3

>  <URL> (2,096)
http://www.selleck.cn/products/phthalic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8006    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    3.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,097)
4846

>  <Formula> (2,097)
C8H8O2

>  <MolWeight> (2,097)
136.14792

>  <Cat> (2,097)
S6217

>  <Name> (2,097)
o-Toluic acid

>  <Synonyms> (2,097)
2-methylbenzoic acid, Orthotoluic acid

>  <Target> (2,097)
Others

>  <Form> (2,097)
free base

>  <CAS> (2,097)
118-90-1

>  <URL> (2,097)
http://www.selleck.cn/products/o-toluic-acid.html

$$$$

csChFnd80/04192409502D

  8  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,098)
4848

>  <Formula> (2,098)
C4H10ClNO2

>  <MolWeight> (2,098)
139.5807

>  <Cat> (2,098)
S6219

>  <Name> (2,098)
¦Â-Alanine methyl ester hydrochloride

>  <Synonyms> (2,098)
N/A

>  <Target> (2,098)
Others

>  <Form> (2,098)
hydrochloride

>  <CAS> (2,098)
3196-73-4

>  <URL> (2,098)
http://www.selleck.cn/products/alanine-methyl-ester-hydrochloride.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,099)
4849

>  <Formula> (2,099)
C8H14O4

>  <MolWeight> (2,099)
174.19436

>  <Cat> (2,099)
S6220

>  <Name> (2,099)
Octanedioic acid

>  <Synonyms> (2,099)
Suberic acid

>  <Target> (2,099)
Others

>  <Form> (2,099)
free base

>  <CAS> (2,099)
505-48-6

>  <URL> (2,099)
http://www.selleck.cn/products/octanedioic-acid.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,100)
4850

>  <Formula> (2,100)
C10H10O2

>  <MolWeight> (2,100)
162.1852

>  <Cat> (2,100)
S6221

>  <Name> (2,100)
Methyl cinnamate

>  <Synonyms> (2,100)
N/A

>  <Target> (2,100)
AMPK,CaMK,Tyrosinase

>  <Form> (2,100)
free base

>  <CAS> (2,100)
103-26-4

>  <URL> (2,100)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,101)
4852

>  <Formula> (2,101)
C11H22O

>  <MolWeight> (2,101)
170.29178

>  <Cat> (2,101)
S6225

>  <Name> (2,101)
10-Undecen-1-ol

>  <Synonyms> (2,101)
N/A

>  <Target> (2,101)
Others

>  <Form> (2,101)
free base

>  <CAS> (2,101)
112-43-6

>  <URL> (2,101)
http://www.selleck.cn/products/10-undecen-1-ol.html

$$$$

csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    2.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,102)
4853

>  <Formula> (2,102)
C9H7NO2

>  <MolWeight> (2,102)
161.15738

>  <Cat> (2,102)
S6228

>  <Name> (2,102)
Indole-2-carboxylic acid

>  <Synonyms> (2,102)
N/A

>  <Target> (2,102)
Lipoxygenase

>  <Form> (2,102)
free base

>  <CAS> (2,102)
1477-50-5

>  <URL> (2,102)
http://www.selleck.cn/products/indole-2-carboxylic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4332    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,103)
4855

>  <Formula> (2,103)
C7H7NO2

>  <MolWeight> (2,103)
137.13598

>  <Cat> (2,103)
S6231

>  <Name> (2,103)
Methyl nicotinate

>  <Synonyms> (2,103)
methyl pyridine-3-carboxylate

>  <Target> (2,103)
Others

>  <Form> (2,103)
free base

>  <CAS> (2,103)
93-60-7

>  <URL> (2,103)
http://www.selleck.cn/products/methyl-nicotinate.html

$$$$

csChFnd80/04192409502D

  3  1  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (2,104)
4856

>  <Formula> (2,104)
CH6ClN

>  <MolWeight> (2,104)
67.51804

>  <Cat> (2,104)
S6232

>  <Name> (2,104)
Methylamine hydrochloride

>  <Synonyms> (2,104)
N/A

>  <Target> (2,104)
Others

>  <Form> (2,104)
hydrochloride

>  <CAS> (2,104)
593-51-1

>  <URL> (2,104)
http://www.selleck.cn/products/methylamine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,105)
4857

>  <Formula> (2,105)
C4H6O6

>  <MolWeight> (2,105)
150.08684

>  <Cat> (2,105)
S6233

>  <Name> (2,105)
Tartaric acid

>  <Synonyms> (2,105)
2,3-Dihydroxysuccinic acid; Threaric acid; Racemic acid; Uvic acid; Paratartaric acid; Winestone

>  <Target> (2,105)
Others

>  <Form> (2,105)
free base

>  <CAS> (2,105)
87-69-4

>  <URL> (2,105)
http://www.selleck.cn/products/tartaric-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,106)
4858

>  <Formula> (2,106)
C9H8O2

>  <MolWeight> (2,106)
148.15862

>  <Cat> (2,106)
S6009

>  <Name> (2,106)
1-Phenyl-1,2-propanedione

>  <Synonyms> (2,106)
Acetyl benzoyl

>  <Target> (2,106)
Others

>  <Form> (2,106)
free base

>  <CAS> (2,106)
579-07-7

>  <URL> (2,106)
http://www.selleck.cn/products/1-phenyl-1-2-propanedione.html

$$$$

csChFnd80/04192409502D

  7  5  0  0  0  0  0  0  0  0999 V2000
    4.8476    1.3796    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,107)
4859

>  <Formula> (2,107)
C3H5NaO3

>  <MolWeight> (2,107)
112.05977

>  <Cat> (2,107)
S6010

>  <Name> (2,107)
Sodium L-lactate

>  <Synonyms> (2,107)
N/A

>  <Target> (2,107)
Others

>  <Form> (2,107)
free base

>  <CAS> (2,107)
867-56-1

>  <URL> (2,107)
http://www.selleck.cn/products/sodium-l-lactate.html

$$$$

csChFnd80/04192409502D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (2,108)
4860

>  <Formula> (2,108)
C2H5NO

>  <MolWeight> (2,108)
59.0672

>  <Cat> (2,108)
S6011

>  <Name> (2,108)
Acetamide

>  <Synonyms> (2,108)
ethanamide, Acetic acid amide

>  <Target> (2,108)
Others

>  <Form> (2,108)
free base

>  <CAS> (2,108)
60-35-5

>  <URL> (2,108)
http://www.selleck.cn/products/acetamide.html

$$$$

csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,109)
4861

>  <Formula> (2,109)
C9H14O5

>  <MolWeight> (2,109)
202.20446

>  <Cat> (2,109)
S6012

>  <Name> (2,109)
Methyloxalacetic acid diethyl ester

>  <Synonyms> (2,109)
Diethyl 2-methyl-3-oxosuccinate, Diethyl methyloxobutanedioate, Diethyl oxalpropionate

>  <Target> (2,109)
Others

>  <Form> (2,109)
free base

>  <CAS> (2,109)
759-65-9

>  <URL> (2,109)
http://www.selleck.cn/products/methyloxalacetic-acid-diethyl-ester.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
4862

>  <Formula> (2,110)
C6H5NO2

>  <MolWeight> (2,110)
123.1094

>  <Cat> (2,110)
S6014

>  <Name> (2,110)
Isonicotinic acid

>  <Synonyms> (2,110)
Isoniazid, 4-pyridinecarboxylic acid, p-pyridinecarboxylic acid, 4-Picolinic acid

>  <Target> (2,110)
Others

>  <Form> (2,110)
free base

>  <CAS> (2,110)
55-22-1

>  <URL> (2,110)
http://www.selleck.cn/products/isonicotinic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2097    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    6.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,111)
4866

>  <Formula> (2,111)
C8H14O2

>  <MolWeight> (2,111)
142.19556

>  <Cat> (2,111)
S6022

>  <Name> (2,111)
Cyclohexaneacetic acid

>  <Synonyms> (2,111)
N/A

>  <Target> (2,111)
Others

>  <Form> (2,111)
free base

>  <CAS> (2,111)
5292-21-7

>  <URL> (2,111)
http://www.selleck.cn/products/cyclohexaneacetic-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,112)
4867

>  <Formula> (2,112)
C8H8O3

>  <MolWeight> (2,112)
152.14732

>  <Cat> (2,112)
S6025

>  <Name> (2,112)
3-Methoxybenzoic acid

>  <Synonyms> (2,112)
m-Anisic acid, 3-Methoxybenzoate, 3-Anisic acid, m-Methylsalicylic acid

>  <Target> (2,112)
Others

>  <Form> (2,112)
free base

>  <CAS> (2,112)
586-38-9

>  <URL> (2,112)
http://www.selleck.cn/products/3-methoxybenzoic-acid.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5360    2.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    2.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,113)
4868

>  <Formula> (2,113)
C6H10O3

>  <MolWeight> (2,113)
130.1418

>  <Cat> (2,113)
S6027

>  <Name> (2,113)
D-(?)-Pantolactone

>  <Synonyms> (2,113)
N/A

>  <Target> (2,113)
Others

>  <Form> (2,113)
free base

>  <CAS> (2,113)
599-04-2

>  <URL> (2,113)
http://www.selleck.cn/products/d-pantolactone.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,114)
4869

>  <Formula> (2,114)
C6H12O6

>  <MolWeight> (2,114)
180.15588

>  <Cat> (2,114)
S6028

>  <Name> (2,114)
¦Á-D-Glucose anhydrous

>  <Synonyms> (2,114)
N/A

>  <Target> (2,114)
Others

>  <Form> (2,114)
free base

>  <CAS> (2,114)
492-62-6

>  <URL> (2,114)
http://www.selleck.cn/products/a-d-glucose-anhydrous.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,115)
4870

>  <Formula> (2,115)
C9H18O2

>  <MolWeight> (2,115)
158.23802

>  <Cat> (2,115)
S6029

>  <Name> (2,115)
4-Methyl-n-octanoic Acid

>  <Synonyms> (2,115)
N/A

>  <Target> (2,115)
Others

>  <Form> (2,115)
free base

>  <CAS> (2,115)
54947-74-9

>  <URL> (2,115)
http://www.selleck.cn/products/4-methyl-n-octanoic-acid.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,116)
4871

>  <Formula> (2,116)
C10H12O3

>  <MolWeight> (2,116)
180.20048

>  <Cat> (2,116)
S6030

>  <Name> (2,116)
3-(3-Methoxyphenyl)propionic acid

>  <Synonyms> (2,116)
N/A

>  <Target> (2,116)
Others

>  <Form> (2,116)
free base

>  <CAS> (2,116)
10516-71-9

>  <URL> (2,116)
http://www.selleck.cn/products/3-3-methoxyphenyl-propionic-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4050    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    4.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    4.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,117)
4872

>  <Formula> (2,117)
C7H6O4

>  <MolWeight> (2,117)
154.12014

>  <Cat> (2,117)
S6031

>  <Name> (2,117)
2,6-Dihydroxybenzoic acid

>  <Synonyms> (2,117)
¦Ã-resorcylic acid; 2-Carboxyresorcinol,;2,6-Resorcylic acid

>  <Target> (2,117)
Bacterial

>  <Form> (2,117)
free base

>  <CAS> (2,117)
303-07-1

>  <URL> (2,117)
http://www.selleck.cn/products/2-6-dihydroxybenzoic-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4086    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    4.2026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    2.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,118)
4873

>  <Formula> (2,118)
C6H7NO3S

>  <MolWeight> (2,118)
173.18968

>  <Cat> (2,118)
S6032

>  <Name> (2,118)
2-Aminobenzenesulfonic acid

>  <Synonyms> (2,118)
Orthanilic acid, O-Aminobenzenesulfonic acid, Aniline-2-sulfonic acid

>  <Target> (2,118)
Others

>  <Form> (2,118)
free base

>  <CAS> (2,118)
88-21-1

>  <URL> (2,118)
http://www.selleck.cn/products/2-aminobenzenesulfonic-acid.html

$$$$

csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4248    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    4.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    1.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962    3.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,119)
4876

>  <Formula> (2,119)
C13H18O2

>  <MolWeight> (2,119)
206.28082

>  <Cat> (2,119)
S6037

>  <Name> (2,119)
Methyl p-tert-butylphenylacetate

>  <Synonyms> (2,119)
N/A

>  <Target> (2,119)
Others

>  <Form> (2,119)
free base

>  <CAS> (2,119)
3549-23-3

>  <URL> (2,119)
http://www.selleck.cn/products/methyl-p-tert-butylphenylacetate.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,120)
4877

>  <Formula> (2,120)
C10H20O2

>  <MolWeight> (2,120)
172.2646

>  <Cat> (2,120)
S6039

>  <Name> (2,120)
4-Ethyloctanoic acid

>  <Synonyms> (2,120)
N/A

>  <Target> (2,120)
Others

>  <Form> (2,120)
free base

>  <CAS> (2,120)
16493-80-4

>  <URL> (2,120)
http://www.selleck.cn/products/4-ethyloctanoic-acid.html

$$$$

csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2249    1.3998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6493    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    3.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,121)
4878

>  <Formula> (2,121)
C4H10O2

>  <MolWeight> (2,121)
90.121

>  <Cat> (2,121)
S6040

>  <Name> (2,121)
2,3-Butanediol (mixture of isomers)

>  <Synonyms> (2,121)
Dimethylene glycol; 2,3-Dihydroxybutane; Butan-2,3-diol; 2,3-Butylene glycol

>  <Target> (2,121)
Others

>  <Form> (2,121)
free base

>  <CAS> (2,121)
513-85-9

>  <URL> (2,121)
http://www.selleck.cn/products/butanediol-mixture-of-isomers.html

$$$$

csChFnd80/04192409502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,122)
4879

>  <Formula> (2,122)
C18H34O4

>  <MolWeight> (2,122)
314.46016

>  <Cat> (2,122)
S6041

>  <Name> (2,122)
Dibutyl sebacate

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
Others

>  <Form> (2,122)
free base

>  <CAS> (2,122)
109-43-3

>  <URL> (2,122)
http://www.selleck.cn/products/dibutyl-sebacate.html

$$$$

csChFnd80/04192409502D

  7  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0383    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,123)
4880

>  <Formula> (2,123)
C3H13NO3

>  <MolWeight> (2,123)
111.14022

>  <Cat> (2,123)
S6042

>  <Name> (2,123)
Trimethylamine N-oxide dihydrate

>  <Synonyms> (2,123)
N/A

>  <Target> (2,123)
Others

>  <Form> (2,123)
dihydrate

>  <CAS> (2,123)
62637-93-8

>  <URL> (2,123)
http://www.selleck.cn/products/trimethylamine-n-oxide-dihydrate.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2745    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8428    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4180    0.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,124)
4882

>  <Formula> (2,124)
C5H12O5

>  <MolWeight> (2,124)
152.14578

>  <Cat> (2,124)
S6045

>  <Name> (2,124)
L-Arabinitol

>  <Synonyms> (2,124)
L-lyxitol

>  <Target> (2,124)
Others

>  <Form> (2,124)
free base

>  <CAS> (2,124)
7643-75-6

>  <URL> (2,124)
http://www.selleck.cn/products/l-arabinitol.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,125)
4883

>  <Formula> (2,125)
C6H12O3

>  <MolWeight> (2,125)
132.15768

>  <Cat> (2,125)
S6046

>  <Name> (2,125)
(S)-Leucic acid

>  <Synonyms> (2,125)
(S)-¦Á-hydroxyisocaproic acid

>  <Target> (2,125)
Others

>  <Form> (2,125)
free base

>  <CAS> (2,125)
13748-90-8

>  <URL> (2,125)
http://www.selleck.cn/products/s-leucic-acid.html

$$$$

csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0648    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    5.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0540    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    6.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8606    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4194    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    5.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2908    7.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    7.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    5.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,126)
4884

>  <Formula> (2,126)
C12H22O11

>  <MolWeight> (2,126)
342.29648

>  <Cat> (2,126)
S6047

>  <Name> (2,126)
Lactose

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
Others

>  <Form> (2,126)
free base

>  <CAS> (2,126)
63-42-3

>  <URL> (2,126)
http://www.selleck.cn/products/lactose.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,127)
4885

>  <Formula> (2,127)
C5H6O5

>  <MolWeight> (2,127)
146.09814

>  <Cat> (2,127)
S6048

>  <Name> (2,127)
3-Oxopentanedioic acid

>  <Synonyms> (2,127)
1,3-Acetonedicarboxylic acid; 3-Oxoglutaric acid

>  <Target> (2,127)
Others

>  <Form> (2,127)
free base

>  <CAS> (2,127)
542-05-2

>  <URL> (2,127)
http://www.selleck.cn/products/3-oxopentanedioic-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2310    2.1029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4111    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    4.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,128)
4886

>  <Formula> (2,128)
C10H14O

>  <MolWeight> (2,128)
150.21756

>  <Cat> (2,128)
S6049

>  <Name> (2,128)
(+)-(S)-Carvone

>  <Synonyms> (2,128)
N/A

>  <Target> (2,128)
Others

>  <Form> (2,128)
free base

>  <CAS> (2,128)
2244-16-8

>  <URL> (2,128)
http://www.selleck.cn/products/s-carvone.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4346    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,129)
4887

>  <Formula> (2,129)
C6H8N2O2

>  <MolWeight> (2,129)
140.13992

>  <Cat> (2,129)
S6050

>  <Name> (2,129)
1,3-Dimethyluracil

>  <Synonyms> (2,129)
N,N'-dimethyluracil

>  <Target> (2,129)
Others

>  <Form> (2,129)
free base

>  <CAS> (2,129)
874-14-6

>  <URL> (2,129)
http://www.selleck.cn/products/1-3-dimethyluracil.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,130)
4888

>  <Formula> (2,130)
C10H11NO3

>  <MolWeight> (2,130)
193.19924

>  <Cat> (2,130)
S6051

>  <Name> (2,130)
Phenyl-ac-Gly-OH

>  <Synonyms> (2,130)
N-(2-Phenylacetyl)glycine, 2-Phenylacetyl glycine, Phenaceturic acid, Phenacetylglycine

>  <Target> (2,130)
Others

>  <Form> (2,130)
free base

>  <CAS> (2,130)
500-98-1

>  <URL> (2,130)
http://www.selleck.cn/products/phenyl-ac-gly-oh.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4444    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    2.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,131)
4890

>  <Formula> (2,131)
C8H6O3

>  <MolWeight> (2,131)
150.13144

>  <Cat> (2,131)
S6053

>  <Name> (2,131)
Phenylglyoxylic acid

>  <Synonyms> (2,131)
Benzoyl formate, Phenylglyoxalic acid, Phenylglyoxylate

>  <Target> (2,131)
Others

>  <Form> (2,131)
free base

>  <CAS> (2,131)
611-73-4

>  <URL> (2,131)
http://www.selleck.cn/products/phenylglyoxylic-acid.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1111    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    2.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,132)
4892

>  <Formula> (2,132)
C6H12O2

>  <MolWeight> (2,132)
116.15828

>  <Cat> (2,132)
S6057

>  <Name> (2,132)
2-Ethylbutyric Acid

>  <Synonyms> (2,132)
2-ethyl hexanoic acid

>  <Target> (2,132)
Others

>  <Form> (2,132)
free base

>  <CAS> (2,132)
88-09-5

>  <URL> (2,132)
http://www.selleck.cn/products/ethylbutyric-acid.html

$$$$

csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,133)
4893

>  <Formula> (2,133)
C15H24

>  <MolWeight> (2,133)
204.35106

>  <Cat> (2,133)
S6058

>  <Name> (2,133)
¦Â-Caryophyllene

>  <Synonyms> (2,133)
N/A

>  <Target> (2,133)
Immunology & Inflammation related

>  <Form> (2,133)
free base

>  <CAS> (2,133)
87-44-5

>  <URL> (2,133)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,134)
4894

>  <Formula> (2,134)
C6H12O

>  <MolWeight> (2,134)
100.15888

>  <Cat> (2,134)
S6059

>  <Name> (2,134)
cis-3-Hexen-1-ol

>  <Synonyms> (2,134)
Leaf alcohol

>  <Target> (2,134)
Others

>  <Form> (2,134)
free base

>  <CAS> (2,134)
928-96-1

>  <URL> (2,134)
http://www.selleck.cn/products/cis-3-hexen-1-ol.html

$$$$

csChFnd80/04192409502D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,135)
4895

>  <Formula> (2,135)
C13H24O4

>  <MolWeight> (2,135)
244.32726

>  <Cat> (2,135)
S6063

>  <Name> (2,135)
1,11-Undecanedicarboxylic acid

>  <Synonyms> (2,135)
Tridecanedioic acid, Brassylic acid, Brassilic acid

>  <Target> (2,135)
Others

>  <Form> (2,135)
free base

>  <CAS> (2,135)
505-52-2

>  <URL> (2,135)
http://www.selleck.cn/products/1-11-undecanedicarboxylic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6302    2.1045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8458    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.7004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (2,136)
4900

>  <Formula> (2,136)
C7H12O3

>  <MolWeight> (2,136)
144.16838

>  <Cat> (2,136)
S6069

>  <Name> (2,136)
trans-4-Hydroxycyclohexanecarboxylic Acid

>  <Synonyms> (2,136)
N/A

>  <Target> (2,136)
Others

>  <Form> (2,136)
free base

>  <CAS> (2,136)
3685-26-5

>  <URL> (2,136)
http://www.selleck.cn/products/trans-4-hydroxycyclohexanecarboxylic-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,137)
4901

>  <Formula> (2,137)
C8H10O3

>  <MolWeight> (2,137)
154.1632

>  <Cat> (2,137)
S6071

>  <Name> (2,137)
3,5-Dimethoxyphenol

>  <Synonyms> (2,137)
Phloroglucinol dimethyl ether

>  <Target> (2,137)
Others

>  <Form> (2,137)
free base

>  <CAS> (2,137)
500-99-2

>  <URL> (2,137)
http://www.selleck.cn/products/3-5-dimethoxyphenol.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0602    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,138)
4902

>  <Formula> (2,138)
C6H10O4

>  <MolWeight> (2,138)
146.1412

>  <Cat> (2,138)
S6072

>  <Name> (2,138)
Monomethyl glutarate

>  <Synonyms> (2,138)
5-Methoxy-5-oxopentanoic acid

>  <Target> (2,138)
Others

>  <Form> (2,138)
free base

>  <CAS> (2,138)
1501-27-5

>  <URL> (2,138)
http://www.selleck.cn/products/monomethyl-glutarate.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,139)
4904

>  <Formula> (2,139)
C9H10O3

>  <MolWeight> (2,139)
166.1739

>  <Cat> (2,139)
S6074

>  <Name> (2,139)
3-(3-Hydroxyphenyl)propionic Acid

>  <Synonyms> (2,139)
m-Hydroxyphenylpropionic acid, 3-Hydroxyhydrocinnamic acid

>  <Target> (2,139)
Others

>  <Form> (2,139)
free base

>  <CAS> (2,139)
621-54-5

>  <URL> (2,139)
http://www.selleck.cn/products/3-3-hydroxyphenyl-propionic-acid.html

$$$$

csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,140)
4905

>  <Formula> (2,140)
C13H16N2O4

>  <MolWeight> (2,140)
264.27714

>  <Cat> (2,140)
S6076

>  <Name> (2,140)
Phenylacetylglutamine

>  <Synonyms> (2,140)
N/A

>  <Target> (2,140)
Others

>  <Form> (2,140)
free base

>  <CAS> (2,140)
28047-15-6

>  <URL> (2,140)
http://www.selleck.cn/products/phenylacetylglutamine.html

$$$$

csChFnd80/04192409502D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9929    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3133    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8769    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    5.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7185    3.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9490    2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175    3.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9875    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    5.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3219    6.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    5.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0277    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9497    8.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    7.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282    7.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1911    5.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8795    4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    5.0155    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1964    5.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    4.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    6.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    3.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    3.3324    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4528    2.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    4.6824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1434    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    0.9992    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    1.9983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,141)
4906

>  <Formula> (2,141)
C9H14N3Na2O14P3

>  <MolWeight> (2,141)
527.119983

>  <Cat> (2,141)
S6077

>  <Name> (2,141)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (2,141)
N/A

>  <Target> (2,141)
DNA/RNA Synthesis

>  <Form> (2,141)
disodium salt

>  <CAS> (2,141)
36051-68-0

>  <URL> (2,141)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,142)
4907

>  <Formula> (2,142)
C7H14O2

>  <MolWeight> (2,142)
130.18486

>  <Cat> (2,142)
S6079

>  <Name> (2,142)
2-Methylhexanoic acid

>  <Synonyms> (2,142)
N/A

>  <Target> (2,142)
Others

>  <Form> (2,142)
free base

>  <CAS> (2,142)
4536-23-6

>  <URL> (2,142)
http://www.selleck.cn/products/2-methylhexanoic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.5488    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    2.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,143)
4908

>  <Formula> (2,143)
C6H6O4

>  <MolWeight> (2,143)
142.10944

>  <Cat> (2,143)
S6081

>  <Name> (2,143)
5-Hydroxymethyl-2-furancarboxylic acid

>  <Synonyms> (2,143)
N/A

>  <Target> (2,143)
Others

>  <Form> (2,143)
free base

>  <CAS> (2,143)
6338-41-6

>  <URL> (2,143)
http://www.selleck.cn/products/5-hydroxymethyl-2-furancarboxylic-acid.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,144)
4909

>  <Formula> (2,144)
C9H11NO4

>  <MolWeight> (2,144)
197.18794

>  <Cat> (2,144)
S6083

>  <Name> (2,144)
DL-Dopa

>  <Synonyms> (2,144)
3,4-Dihydroxy-DL-phenylalanine

>  <Target> (2,144)
Others

>  <Form> (2,144)
free base

>  <CAS> (2,144)
63-84-3

>  <URL> (2,144)
http://www.selleck.cn/products/dl-dopa.html

$$$$

csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,145)
4910

>  <Formula> (2,145)
C7H9N5

>  <MolWeight> (2,145)
163.17986

>  <Cat> (2,145)
S6088

>  <Name> (2,145)
6-(Dimethylamino)purine

>  <Synonyms> (2,145)
N,N-Dimethyladenine

>  <Target> (2,145)
Serine/threonin kinase

>  <Form> (2,145)
free base

>  <CAS> (2,145)
938-55-6

>  <URL> (2,145)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,146)
4911

>  <Formula> (2,146)
C6H12O2

>  <MolWeight> (2,146)
116.15828

>  <Cat> (2,146)
S6089

>  <Name> (2,146)
3-Methylvaleric acid

>  <Synonyms> (2,146)
N/A

>  <Target> (2,146)
Others

>  <Form> (2,146)
free base

>  <CAS> (2,146)
105-43-1

>  <URL> (2,146)
http://www.selleck.cn/products/3-methylvaleric-acid.html

$$$$

csChFnd80/04192409502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3056    3.5208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0910    2.8140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3256    4.9016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6465    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    3.5069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1105    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544    5.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0523    5.6264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6389    6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4509    4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.7997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8578    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    6.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0135    7.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4417    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    6.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784    7.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3986    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7813    6.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6769    5.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2538    7.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0549    5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9687    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5557    2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3427    4.6037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3051    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    4.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5692    4.6266    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
  8 15  1  6  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 36  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,147)
4912

>  <Formula> (2,147)
C26H42NNaO5

>  <MolWeight> (2,147)
471.60515

>  <Cat> (2,147)
S6091

>  <Name> (2,147)
Glycodeoxycholic acid sodium salt

>  <Synonyms> (2,147)
Glycodeoxycholate sodium salt, Deoxycholylglycine sodium salt

>  <Target> (2,147)
Others

>  <Form> (2,147)
sodium salt

>  <CAS> (2,147)
16409-34-0

>  <URL> (2,147)
http://www.selleck.cn/products/glycodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,148)
4913

>  <Formula> (2,148)
C6H6O4

>  <MolWeight> (2,148)
142.10944

>  <Cat> (2,148)
S6092

>  <Name> (2,148)
cis,cis-Muconic acid

>  <Synonyms> (2,148)
cis,cis-Muconate; cis,cis-2,4-Hexadienedioic acid; cis,cis-2,4-Hexadienedioate

>  <Target> (2,148)
Others

>  <Form> (2,148)
free base

>  <CAS> (2,148)
1119-72-8

>  <URL> (2,148)
http://www.selleck.cn/products/cis-muconic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6396    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    2.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    1.3734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,149)
4914

>  <Formula> (2,149)
C5H7ClN2O2

>  <MolWeight> (2,149)
162.57428

>  <Cat> (2,149)
S6094

>  <Name> (2,149)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (2,149)
N/A

>  <Target> (2,149)
GABA Receptor

>  <Form> (2,149)
Hydrochloride

>  <CAS> (2,149)
3251-69-2

>  <URL> (2,149)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,150)
4915

>  <Formula> (2,150)
C10H7NO2

>  <MolWeight> (2,150)
173.16808

>  <Cat> (2,150)
S6095

>  <Name> (2,150)
Quinoline-4-carboxylic acid

>  <Synonyms> (2,150)
4-Carboxyquinoline

>  <Target> (2,150)
Others

>  <Form> (2,150)
free base

>  <CAS> (2,150)
486-74-8

>  <URL> (2,150)
http://www.selleck.cn/products/quinoline-4-carboxylic-acid.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,151)
4916

>  <Formula> (2,151)
C11H14O2

>  <MolWeight> (2,151)
178.22766

>  <Cat> (2,151)
S6096

>  <Name> (2,151)
5-Phenylvaleric Acid

>  <Synonyms> (2,151)
Benzenepentanoic acid, Phenylpentanoic acid, Phenylvaleric Acid

>  <Target> (2,151)
Others

>  <Form> (2,151)
free base

>  <CAS> (2,151)
2270-20-4

>  <URL> (2,151)
http://www.selleck.cn/products/5-phenylvaleric-acid.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1515    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,152)
4917

>  <Formula> (2,152)
C5H4O3

>  <MolWeight> (2,152)
112.08346

>  <Cat> (2,152)
S6097

>  <Name> (2,152)
3-Furoic acid

>  <Synonyms> (2,152)
N/A

>  <Target> (2,152)
Others

>  <Form> (2,152)
free base

>  <CAS> (2,152)
488-93-7

>  <URL> (2,152)
http://www.selleck.cn/products/3-furoic-acid.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4381    1.4046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2157    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    3.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,153)
4918

>  <Formula> (2,153)
C5H10O3

>  <MolWeight> (2,153)
118.1311

>  <Cat> (2,153)
S6098

>  <Name> (2,153)
2-Hydroxy-3-methylbutanoic acid

>  <Synonyms> (2,153)
3-Methyl-2-hydroxybutyric acid, 2-Hydroxyisopentanoic acid, 2-Hydroxyisovaleric acid, alpha-Hydroxyisovaleric acid, 2-Oxyisovaleric acid, 2-Oxyisovalerate

>  <Target> (2,153)
Others

>  <Form> (2,153)
free base

>  <CAS> (2,153)
4026-18-0

>  <URL> (2,153)
http://www.selleck.cn/products/2-hydroxy-3-methylbutanoic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,154)
4919

>  <Formula> (2,154)
C8H16O2

>  <MolWeight> (2,154)
144.21144

>  <Cat> (2,154)
S6099

>  <Name> (2,154)
2-Methylheptanoic Acid

>  <Synonyms> (2,154)
N/A

>  <Target> (2,154)
Others

>  <Form> (2,154)
free base

>  <CAS> (2,154)
1188-02-9

>  <URL> (2,154)
http://www.selleck.cn/products/methylheptanoic-acid.html

$$$$

csChFnd80/04192409502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,155)
4921

>  <Formula> (2,155)
C29H50O2

>  <MolWeight> (2,155)
430.7061

>  <Cat> (2,155)
S6104

>  <Name> (2,155)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (2,155)
N/A

>  <Target> (2,155)
Vitamin

>  <Form> (2,155)
free base

>  <CAS> (2,155)
10191-41-0

>  <URL> (2,155)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.7557    0.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    6.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    5.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
4922

>  <Formula> (2,156)
C11H9NO2

>  <MolWeight> (2,156)
187.19466

>  <Cat> (2,156)
S6105

>  <Name> (2,156)
trans-3-Indoleacrylic acid

>  <Synonyms> (2,156)
N/A

>  <Target> (2,156)
Others

>  <Form> (2,156)
free base

>  <CAS> (2,156)
29953-71-7

>  <URL> (2,156)
http://www.selleck.cn/products/trans-3-indoleacrylic-acid.html

$$$$

csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.6413    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195    0.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,157)
4923

>  <Formula> (2,157)
C9H9NO

>  <MolWeight> (2,157)
147.17386

>  <Cat> (2,157)
S6107

>  <Name> (2,157)
1-Furfurylpyrrole

>  <Synonyms> (2,157)
N-Furfurylpyrrole

>  <Target> (2,157)
Others

>  <Form> (2,157)
free base

>  <CAS> (2,157)
1438-94-4

>  <URL> (2,157)
http://www.selleck.cn/products/furfurylpyrrole.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,158)
4924

>  <Formula> (2,158)
C6H10O4

>  <MolWeight> (2,158)
146.1412

>  <Cat> (2,158)
S6110

>  <Name> (2,158)
2-Methylpentanedioic acid

>  <Synonyms> (2,158)
alpha-Methylglutaric acid

>  <Target> (2,158)
Others

>  <Form> (2,158)
free base

>  <CAS> (2,158)
617-62-9

>  <URL> (2,158)
http://www.selleck.cn/products/2-methylpentanedioic-acid.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.3156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    2.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
  1 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,159)
4925

>  <Formula> (2,159)
C5H6N2O4

>  <MolWeight> (2,159)
158.11214

>  <Cat> (2,159)
S6111

>  <Name> (2,159)
L-Hydroorotic acid

>  <Synonyms> (2,159)
L-dihydroorotate

>  <Target> (2,159)
Others

>  <Form> (2,159)
free base

>  <CAS> (2,159)
5988-19-2

>  <URL> (2,159)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,160)
4926

>  <Formula> (2,160)
C4H4O5

>  <MolWeight> (2,160)
132.07156

>  <Cat> (2,160)
S6112

>  <Name> (2,160)
Oxalacetic acid

>  <Synonyms> (2,160)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (2,160)
Acetyl-CoA carboxylase

>  <Form> (2,160)
free base

>  <CAS> (2,160)
328-42-7

>  <URL> (2,160)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,161)
4927

>  <Formula> (2,161)
C13H26O2

>  <MolWeight> (2,161)
214.34434

>  <Cat> (2,161)
S6113

>  <Name> (2,161)
Tridecanoic acid

>  <Synonyms> (2,161)
Tridecylic acid

>  <Target> (2,161)
Others

>  <Form> (2,161)
free base

>  <CAS> (2,161)
638-53-9

>  <URL> (2,161)
http://www.selleck.cn/products/tridecanoic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6416    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4457    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6416    3.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,162)
4928

>  <Formula> (2,162)
C5H12O5

>  <MolWeight> (2,162)
152.14578

>  <Cat> (2,162)
S6114

>  <Name> (2,162)
D-Arabitol

>  <Synonyms> (2,162)
N/A

>  <Target> (2,162)
Others

>  <Form> (2,162)
free base

>  <CAS> (2,162)
488-82-4

>  <URL> (2,162)
http://www.selleck.cn/products/d-arabitol.html

$$$$

csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (2,163)
4929

>  <Formula> (2,163)
C8H10NO6PR

>  <MolWeight> (2,163)
247.141861

>  <Cat> (2,163)
S6115

>  <Name> (2,163)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (2,163)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (2,163)
DNA/RNA Synthesis

>  <Form> (2,163)
hydrate

>  <CAS> (2,163)
853645-22-4

>  <URL> (2,163)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,164)
4930

>  <Formula> (2,164)
C10H18O

>  <MolWeight> (2,164)
154.24932

>  <Cat> (2,164)
S6118

>  <Name> (2,164)
Terpinen-4-ol

>  <Synonyms> (2,164)
N/A

>  <Target> (2,164)
Fungal

>  <Form> (2,164)
free base

>  <CAS> (2,164)
562-74-3

>  <URL> (2,164)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.6090    2.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3072    3.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135    2.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6838    3.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7159    1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    2.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3039    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    4.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3991    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060    2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    6.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4283    4.8378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4049    2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    3.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1049    6.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2080    7.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9099    3.6567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4041    7.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    7.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    6.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111    4.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6175    2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    6.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8401    6.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0015    4.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  5  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 31 27  1  6  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,165)
4931

>  <Formula> (2,165)
C18H32O16

>  <MolWeight> (2,165)
504.43708

>  <Cat> (2,165)
S6121

>  <Name> (2,165)
Maltotriose

>  <Synonyms> (2,165)
N/A

>  <Target> (2,165)
Others

>  <Form> (2,165)
free base

>  <CAS> (2,165)
1109-28-0

>  <URL> (2,165)
http://www.selleck.cn/products/maltotriose.html

$$$$

csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,166)
4932

>  <Formula> (2,166)
C11H12O4

>  <MolWeight> (2,166)
208.21058

>  <Cat> (2,166)
S6123

>  <Name> (2,166)
DL-Benzylsuccinic acid

>  <Synonyms> (2,166)
2-benzylbutanedioic acid, Benzylsuccinic acid

>  <Target> (2,166)
Others

>  <Form> (2,166)
free base

>  <CAS> (2,166)
884-33-3

>  <URL> (2,166)
http://www.selleck.cn/products/dl-benzylsuccinic-acid.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,167)
4933

>  <Formula> (2,167)
C5H10O3

>  <MolWeight> (2,167)
118.1311

>  <Cat> (2,167)
S6124

>  <Name> (2,167)
3-Hydroxyisovaleric acid

>  <Synonyms> (2,167)
N/A

>  <Target> (2,167)
Others

>  <Form> (2,167)
free base

>  <CAS> (2,167)
625-08-1

>  <URL> (2,167)
http://www.selleck.cn/products/hydroxyisovaleric-acid.html

$$$$

csChFnd80/04192409502D

 63 62  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (2,168)
4934

>  <Formula> (2,168)
C57H98O6

>  <MolWeight> (2,168)
879.38442

>  <Cat> (2,168)
S6125

>  <Name> (2,168)
Glycerol trilinoleate

>  <Synonyms> (2,168)
Trilinolein

>  <Target> (2,168)
Others

>  <Form> (2,168)
free base

>  <CAS> (2,168)
537-40-6

>  <URL> (2,168)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4185    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,169)
4935

>  <Formula> (2,169)
C5H6N2O3

>  <MolWeight> (2,169)
142.11274

>  <Cat> (2,169)
S6127

>  <Name> (2,169)
5-Hydroxymethyluracil

>  <Synonyms> (2,169)
N/A

>  <Target> (2,169)
Others

>  <Form> (2,169)
free base

>  <CAS> (2,169)
4433-40-3

>  <URL> (2,169)
http://www.selleck.cn/products/5-hydroxymethyluracil.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0448    2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    0.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    4.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,170)
4936

>  <Formula> (2,170)
C9H8O3

>  <MolWeight> (2,170)
164.15802

>  <Cat> (2,170)
S6131

>  <Name> (2,170)
2-Oxo-3-phenylpropanoic acid

>  <Synonyms> (2,170)
Phenylpyruvic acid

>  <Target> (2,170)
Others

>  <Form> (2,170)
free base

>  <CAS> (2,170)
156-06-9

>  <URL> (2,170)
http://www.selleck.cn/products/2-oxo-3-phenylpropanoic-acid.html

$$$$

csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,171)
4937

>  <Formula> (2,171)
C20H28O

>  <MolWeight> (2,171)
284.43572

>  <Cat> (2,171)
S6132

>  <Name> (2,171)
All trans-Retinal

>  <Synonyms> (2,171)
Retinaldehyde, Vitamin A aldehyde, Retinene

>  <Target> (2,171)
Retinoid Receptor

>  <Form> (2,171)
free base

>  <CAS> (2,171)
116-31-4

>  <URL> (2,171)
http://www.selleck.cn/products/all-trans-retinal.html

$$$$

csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2725    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485    2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,172)
4938

>  <Formula> (2,172)
C15H26O

>  <MolWeight> (2,172)
222.36634

>  <Cat> (2,172)
S6136

>  <Name> (2,172)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (2,172)
N/A

>  <Target> (2,172)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,172)
free base

>  <CAS> (2,172)
515-69-5

>  <URL> (2,172)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1553    2.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    3.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    1.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8893    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    4.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9976    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6416    5.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    5.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659    5.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,173)
4939

>  <Formula> (2,173)
C10H15N3O5

>  <MolWeight> (2,173)
257.2432

>  <Cat> (2,173)
S6138

>  <Name> (2,173)
5-Methylcytidine

>  <Synonyms> (2,173)
N/A

>  <Target> (2,173)
Nucleoside Analog/Antimetabolite

>  <Form> (2,173)
free base

>  <CAS> (2,173)
2140-61-6

>  <URL> (2,173)
http://www.selleck.cn/products/5-methylcytidine.html

$$$$

csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.7752    2.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    2.3274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5913    2.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7328    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007    3.0707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0646    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    5.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    4.4704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5523    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3579    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    6.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8584    7.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2250    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    3.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    1.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,174)
4941

>  <Formula> (2,174)
C21H28O2

>  <MolWeight> (2,174)
312.44582

>  <Cat> (2,174)
S6140

>  <Name> (2,174)
16-Dehydroprogesterone

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
Others

>  <Form> (2,174)
free base

>  <CAS> (2,174)
1096-38-4

>  <URL> (2,174)
http://www.selleck.cn/products/16-dehydroprogesterone.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,175)
4942

>  <Formula> (2,175)
C4H8N2O3

>  <MolWeight> (2,175)
132.11792

>  <Cat> (2,175)
S6143

>  <Name> (2,175)
Ureidopropionic acid

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
Others

>  <Form> (2,175)
free base

>  <CAS> (2,175)
462-88-4

>  <URL> (2,175)
http://www.selleck.cn/products/ureidopropionic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,176)
4943

>  <Formula> (2,176)
C5H9NO4

>  <MolWeight> (2,176)
147.12926

>  <Cat> (2,176)
S6144

>  <Name> (2,176)
O-Acetylserine

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
Others

>  <Form> (2,176)
free base

>  <CAS> (2,176)
5147-00-2

>  <URL> (2,176)
http://www.selleck.cn/products/o-acetylserine.html

$$$$

csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.4509   11.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5148   12.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205   11.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    9.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146    8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450    8.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    6.6607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1058    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1507    7.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0633    2.7985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2761    3.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6073    3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    5.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    4.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0650    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    6.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 18 30  1  1  0  0  0
 14 31  1  6  0  0  0
  9 23  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 16 32  1  1  0  0  0
 27 33  1  6  0  0  0
 20 34  1  6  0  0  0
 23 35  1  6  0  0  0
 24 36  1  1  0  0  0
 19 37  1  1  0  0  0
M  END
>  <Mol_ID> (2,177)
4944

>  <Formula> (2,177)
C26H43NO5

>  <MolWeight> (2,177)
449.62332

>  <Cat> (2,177)
S6146

>  <Name> (2,177)
Glycoursodeoxycholic acid

>  <Synonyms> (2,177)
Ursodeoxycholyl Glycine, Glycine ursodeoxycholic acid

>  <Target> (2,177)
Others

>  <Form> (2,177)
free base

>  <CAS> (2,177)
64480-66-6

>  <URL> (2,177)
http://www.selleck.cn/products/glycoursodeoxycholic-acid.html

$$$$

csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,178)
4945

>  <Formula> (2,178)
C16H30O4

>  <MolWeight> (2,178)
286.407

>  <Cat> (2,178)
S6147

>  <Name> (2,178)
Hexadecanedioic acid

>  <Synonyms> (2,178)
Thapsic acid, Hexadecanedioate, Palmitic acid

>  <Target> (2,178)
Others

>  <Form> (2,178)
free base

>  <CAS> (2,178)
505-54-4

>  <URL> (2,178)
http://www.selleck.cn/products/hexadecanedioic-acid.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,179)
4946

>  <Formula> (2,179)
C5H8O3

>  <MolWeight> (2,179)
116.11522

>  <Cat> (2,179)
S6148

>  <Name> (2,179)
3-Methyl-2-oxobutanoic acid

>  <Synonyms> (2,179)
alpha-Ketoisovalerate, alpha-Ketoisovaleric acid

>  <Target> (2,179)
Others

>  <Form> (2,179)
free base

>  <CAS> (2,179)
759-05-7

>  <URL> (2,179)
http://www.selleck.cn/products/methyl-2-oxobutanoic-acid.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4304    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    3.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    6.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    2.3742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035    3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    0.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693    5.8476    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,180)
4949

>  <Formula> (2,180)
C11H14ClN3O

>  <MolWeight> (2,180)
239.70136

>  <Cat> (2,180)
S6155

>  <Name> (2,180)
L-Tryptophanamide Hydrochloride

>  <Synonyms> (2,180)
H-Trp-NH2 HCl

>  <Target> (2,180)
Others

>  <Form> (2,180)
hydrochloride

>  <CAS> (2,180)
5022-65-1

>  <URL> (2,180)
http://www.selleck.cn/products/l-tryptophanamide-hydrochloride.html

$$$$

csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1795    2.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3905    3.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8994    3.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    5.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.2802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0785    0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.4911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5985    5.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    5.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0233    5.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,181)
4950

>  <Formula> (2,181)
C10H14N2O6

>  <MolWeight> (2,181)
258.22796

>  <Cat> (2,181)
S6156

>  <Name> (2,181)
5-Methyluridine

>  <Synonyms> (2,181)
Ribothymidine, Ribosylthymine, Thymine riboside

>  <Target> (2,181)
Others

>  <Form> (2,181)
free base

>  <CAS> (2,181)
1463-10-1

>  <URL> (2,181)
http://www.selleck.cn/products/5-methyluridine.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,182)
4954

>  <Formula> (2,182)
C7H6O4

>  <MolWeight> (2,182)
154.12014

>  <Cat> (2,182)
S6160

>  <Name> (2,182)
3,5-Dihydroxybenzoic acid

>  <Synonyms> (2,182)
¦Á-resorcylic acid

>  <Target> (2,182)
Others,Others

>  <Form> (2,182)
free base

>  <CAS> (2,182)
99-10-5

>  <URL> (2,182)
http://www.selleck.cn/products/3-5-dihydroxybenzoic-acid.html

$$$$

csChFnd80/04192409502D

 17 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,183)
4955

>  <Formula> (2,183)
C15H30O2

>  <MolWeight> (2,183)
242.3975

>  <Cat> (2,183)
S6234

>  <Name> (2,183)
Pentadecanoic acid

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
Others

>  <Form> (2,183)
free base

>  <CAS> (2,183)
1002-84-2

>  <URL> (2,183)
http://www.selleck.cn/products/pentadecanoic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,184)
4957

>  <Formula> (2,184)
C5H6O5

>  <MolWeight> (2,184)
146.09814

>  <Cat> (2,184)
S6237

>  <Name> (2,184)
2-Ketoglutaric acid

>  <Synonyms> (2,184)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (2,184)
Tyrosinase

>  <Form> (2,184)
free base

>  <CAS> (2,184)
328-50-7

>  <URL> (2,184)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/04192409502D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8487    6.3055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    5.6055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    4.2021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8510    3.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.2003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    5.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    8.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    7.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    9.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    8.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    8.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    3.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886    4.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  2 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  3 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
  4 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
4958

>  <Formula> (2,185)
C16H22O11

>  <MolWeight> (2,185)
390.33928

>  <Cat> (2,185)
S6241

>  <Name> (2,185)
¦Â-D-Glucose pentaacetate

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
Others

>  <Form> (2,185)
free base

>  <CAS> (2,185)
604-69-3

>  <URL> (2,185)
http://www.selleck.cn/products/d-glucose-pentaacetate.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
4959

>  <Formula> (2,186)
C5H8O3

>  <MolWeight> (2,186)
116.11522

>  <Cat> (2,186)
S6243

>  <Name> (2,186)
Ethyl pyruvate

>  <Synonyms> (2,186)
CTI-01

>  <Target> (2,186)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,186)
free base

>  <CAS> (2,186)
617-35-6

>  <URL> (2,186)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    2.1091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    3.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    5.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,187)
4960

>  <Formula> (2,187)
C7H11NO5

>  <MolWeight> (2,187)
189.16594

>  <Cat> (2,187)
S6245

>  <Name> (2,187)
N-Acetylglutamic acid

>  <Synonyms> (2,187)
N-Acetylglutamate

>  <Target> (2,187)
Others

>  <Form> (2,187)
free base

>  <CAS> (2,187)
1188-37-0

>  <URL> (2,187)
http://www.selleck.cn/products/n-acetylglutamic-acid.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,188)
4961

>  <Formula> (2,188)
C5H8O2

>  <MolWeight> (2,188)
100.11582

>  <Cat> (2,188)
S6247

>  <Name> (2,188)
Senecioic acid

>  <Synonyms> (2,188)
3-Methylcrotonic acid; 3,3-Dimethylacrylic acid; ¦Â-Methylcrotonic Acid

>  <Target> (2,188)
Others

>  <Form> (2,188)
free base

>  <CAS> (2,188)
541-47-9

>  <URL> (2,188)
http://www.selleck.cn/products/senecioic-acid.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,189)
4962

>  <Formula> (2,189)
C6H5NO2

>  <MolWeight> (2,189)
123.1094

>  <Cat> (2,189)
S6249

>  <Name> (2,189)
Picolinic acid (PCL 016)

>  <Synonyms> (2,189)
N/A

>  <Target> (2,189)
Immunology & Inflammation related

>  <Form> (2,189)
free base

>  <CAS> (2,189)
98-98-6

>  <URL> (2,189)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
4963

>  <Formula> (2,190)
C3H6O3

>  <MolWeight> (2,190)
90.07794

>  <Cat> (2,190)
S6250

>  <Name> (2,190)
L-Lactic acid

>  <Synonyms> (2,190)
N/A

>  <Target> (2,190)
Others

>  <Form> (2,190)
free base

>  <CAS> (2,190)
79-33-4

>  <URL> (2,190)
http://www.selleck.cn/products/l-lactic-acid.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,191)
4964

>  <Formula> (2,191)
C8H6O4

>  <MolWeight> (2,191)
166.13084

>  <Cat> (2,191)
S6251

>  <Name> (2,191)
Terephthalic acid

>  <Synonyms> (2,191)
para-Phthalic acid; 1,4-Benzenedioic acid

>  <Target> (2,191)
Others

>  <Form> (2,191)
free base

>  <CAS> (2,191)
100-21-0

>  <URL> (2,191)
http://www.selleck.cn/products/terephthalic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,192)
4965

>  <Formula> (2,192)
C6H5NO3

>  <MolWeight> (2,192)
139.1088

>  <Cat> (2,192)
S6252

>  <Name> (2,192)
3-Hydroxypicolinic acid

>  <Synonyms> (2,192)
N/A

>  <Target> (2,192)
Others

>  <Form> (2,192)
free base

>  <CAS> (2,192)
874-24-8

>  <URL> (2,192)
http://www.selleck.cn/products/3-hydroxypicolinic-acid.html

$$$$

csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    4.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0086    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    5.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    3.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    5.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    6.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,193)
4966

>  <Formula> (2,193)
C11H12N2O2

>  <MolWeight> (2,193)
204.22518

>  <Cat> (2,193)
S6253

>  <Name> (2,193)
H-D-Trp-OH

>  <Synonyms> (2,193)
D-Tryptophan

>  <Target> (2,193)
Others

>  <Form> (2,193)
free base

>  <CAS> (2,193)
153-94-6

>  <URL> (2,193)
http://www.selleck.cn/products/h-d-trp-oh.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    4.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,194)
4967

>  <Formula> (2,194)
C9H10O2

>  <MolWeight> (2,194)
150.1745

>  <Cat> (2,194)
S6254

>  <Name> (2,194)
Hydrocinnamic acid

>  <Synonyms> (2,194)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (2,194)
Fungal

>  <Form> (2,194)
free base

>  <CAS> (2,194)
501-52-0

>  <URL> (2,194)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4148    2.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,195)
4968

>  <Formula> (2,195)
C4H5N3O

>  <MolWeight> (2,195)
111.102

>  <Cat> (2,195)
S6256

>  <Name> (2,195)
Isocytosine

>  <Synonyms> (2,195)
2-aminouracil

>  <Target> (2,195)
Others

>  <Form> (2,195)
free base

>  <CAS> (2,195)
108-53-2

>  <URL> (2,195)
http://www.selleck.cn/products/isocytosine.html

$$$$

csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,196)
4969

>  <Formula> (2,196)
C8H15NO6

>  <MolWeight> (2,196)
221.2078

>  <Cat> (2,196)
S6257

>  <Name> (2,196)
N-Acetylglucosamine

>  <Synonyms> (2,196)
GlcNAc

>  <Target> (2,196)
Others

>  <Form> (2,196)
free base

>  <CAS> (2,196)
7512-17-6

>  <URL> (2,196)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/04192409502D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6370    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,197)
4970

>  <Formula> (2,197)
C3H8O2

>  <MolWeight> (2,197)
76.09442

>  <Cat> (2,197)
S6258

>  <Name> (2,197)
1,2-Propanediol

>  <Synonyms> (2,197)
1,2-Dihydroxypropane, Propylene glycol, Methyl ethyl glycol

>  <Target> (2,197)
Others

>  <Form> (2,197)
free base

>  <CAS> (2,197)
57-55-6

>  <URL> (2,197)
http://www.selleck.cn/products/propanediol.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,198)
4971

>  <Formula> (2,198)
C5H8N2O5

>  <MolWeight> (2,198)
176.12742

>  <Cat> (2,198)
S6259

>  <Name> (2,198)
Ureidosuccinic acid

>  <Synonyms> (2,198)
Carbamoyl aspartic acid

>  <Target> (2,198)
Others

>  <Form> (2,198)
free base

>  <CAS> (2,198)
923-37-5

>  <URL> (2,198)
http://www.selleck.cn/products/ureidosuccinic-acid.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4230    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    4.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    3.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,199)
4973

>  <Formula> (2,199)
C6H6N2O

>  <MolWeight> (2,199)
122.12464

>  <Cat> (2,199)
S6261

>  <Name> (2,199)
2-Acetylpyrazine

>  <Synonyms> (2,199)
N/A

>  <Target> (2,199)
Others

>  <Form> (2,199)
free base

>  <CAS> (2,199)
22047-25-2

>  <URL> (2,199)
http://www.selleck.cn/products/2-acetylpyrazine.html

$$$$

csChFnd80/04192409502D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,200)
4974

>  <Formula> (2,200)
CH3NO2

>  <MolWeight> (2,200)
61.04002

>  <Cat> (2,200)
S6262

>  <Name> (2,200)
Ammonium formate

>  <Synonyms> (2,200)
N/A

>  <Target> (2,200)
Others

>  <Form> (2,200)
free base

>  <CAS> (2,200)
540-69-2

>  <URL> (2,200)
http://www.selleck.cn/products/ammonium-formate.html

$$$$

csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,201)
4975

>  <Formula> (2,201)
C15H26O6

>  <MolWeight> (2,201)
302.36334

>  <Cat> (2,201)
S6263

>  <Name> (2,201)
Glycerol Tributyrate

>  <Synonyms> (2,201)
Tributyrin

>  <Target> (2,201)
Others

>  <Form> (2,201)
free base

>  <CAS> (2,201)
60-01-5

>  <URL> (2,201)
http://www.selleck.cn/products/glycerol-tributyrate.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4190    0.8126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7346    0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,202)
4977

>  <Formula> (2,202)
C6H10O2

>  <MolWeight> (2,202)
114.1424

>  <Cat> (2,202)
S6265

>  <Name> (2,202)
¦Ã-caprolactone

>  <Synonyms> (2,202)
N/A

>  <Target> (2,202)
Others

>  <Form> (2,202)
free base

>  <CAS> (2,202)
695-06-7

>  <URL> (2,202)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/04192409502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,203)
4978

>  <Formula> (2,203)
C12H22O4

>  <MolWeight> (2,203)
230.30068

>  <Cat> (2,203)
S6267

>  <Name> (2,203)
Dodecanedioic acid

>  <Synonyms> (2,203)
N/A

>  <Target> (2,203)
Others

>  <Form> (2,203)
free base

>  <CAS> (2,203)
693-23-2

>  <URL> (2,203)
http://www.selleck.cn/products/dodecanedioic-acid.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,204)
4979

>  <Formula> (2,204)
C5H8O2

>  <MolWeight> (2,204)
100.11582

>  <Cat> (2,204)
S6268

>  <Name> (2,204)
4-Pentenoic acid

>  <Synonyms> (2,204)
Allylacetic acid, 3-vinylpropionic acid, 4-penten-1-oic acid

>  <Target> (2,204)
Mitochondrial Metabolism

>  <Form> (2,204)
free base

>  <CAS> (2,204)
591-80-0

>  <URL> (2,204)
http://www.selleck.cn/products/pentenoic-acid.html

$$$$

csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0702    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    5.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    7.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    8.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,205)
4980

>  <Formula> (2,205)
C23H26N2

>  <MolWeight> (2,205)
330.46594

>  <Cat> (2,205)
S6269

>  <Name> (2,205)
Leucomalachite green

>  <Synonyms> (2,205)
N/A

>  <Target> (2,205)
Others

>  <Form> (2,205)
free base

>  <CAS> (2,205)
129-73-7

>  <URL> (2,205)
http://www.selleck.cn/products/leucomalachite-green.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,206)
4981

>  <Formula> (2,206)
C9H10O3

>  <MolWeight> (2,206)
166.1739

>  <Cat> (2,206)
S6271

>  <Name> (2,206)
(S)-2-Hydroxy-3-phenylpropanoic acid

>  <Synonyms> (2,206)
L-(-)-3-Phenyllactic acid, (2S)-2-Hydroxy-3-phenylpropanoic acid

>  <Target> (2,206)
Others

>  <Form> (2,206)
free base

>  <CAS> (2,206)
20312-36-1

>  <URL> (2,206)
http://www.selleck.cn/products/s-2-hydroxy-3-phenylpropanoic-acid.html

$$$$

csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,207)
4984

>  <Formula> (2,207)
C10H16

>  <MolWeight> (2,207)
136.23404

>  <Cat> (2,207)
S6275

>  <Name> (2,207)
(?)-¦Â-Pinene

>  <Synonyms> (2,207)
Nopinene

>  <Target> (2,207)
Others

>  <Form> (2,207)
free base

>  <CAS> (2,207)
18172-67-3

>  <URL> (2,207)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,208)
4985

>  <Formula> (2,208)
C6H12O2

>  <MolWeight> (2,208)
116.15828

>  <Cat> (2,208)
S6278

>  <Name> (2,208)
4-Methylvaleric acid

>  <Synonyms> (2,208)
Isocaproic acid, Isohexanoic acid, Isobutylacetic acid, Isobutylacetate, Isohexanoate, Isocaproate, 4-Methylpentanoate, 4-Methylpentanoic acid

>  <Target> (2,208)
Others

>  <Form> (2,208)
free base

>  <CAS> (2,208)
646-07-1

>  <URL> (2,208)
http://www.selleck.cn/products/4-methylvaleric-acid.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.7999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,209)
4986

>  <Formula> (2,209)
C7H12O2

>  <MolWeight> (2,209)
128.16898

>  <Cat> (2,209)
S6279

>  <Name> (2,209)
Cyclohexanecarboxylic Acid

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
Others

>  <Form> (2,209)
free base

>  <CAS> (2,209)
98-89-5

>  <URL> (2,209)
http://www.selleck.cn/products/cyclohexanecarboxylic-acid.html

$$$$

csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4371    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    3.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    0.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    5.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,210)
4987

>  <Formula> (2,210)
C11H11NO2

>  <MolWeight> (2,210)
189.21054

>  <Cat> (2,210)
S6280

>  <Name> (2,210)
Methyl 3-indolyacetate

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
Others

>  <Form> (2,210)
free base

>  <CAS> (2,210)
1912-33-0

>  <URL> (2,210)
http://www.selleck.cn/products/methyl-3-indolyacetate.html

$$$$

csChFnd80/04192409502D

  4  3  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
4988

>  <Formula> (2,211)
CNNaS

>  <MolWeight> (2,211)
81.07217

>  <Cat> (2,211)
S6281

>  <Name> (2,211)
Sodium Thiocyanate

>  <Synonyms> (2,211)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (2,211)
Interleukins,ROS

>  <Form> (2,211)
free base

>  <CAS> (2,211)
540-72-7

>  <URL> (2,211)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.3322    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,212)
4990

>  <Formula> (2,212)
C7H12O4

>  <MolWeight> (2,212)
160.16778

>  <Cat> (2,212)
S6283

>  <Name> (2,212)
3,3-Dimethylglutaric acid

>  <Synonyms> (2,212)
3,3-Dimethylpentanedioate

>  <Target> (2,212)
Others

>  <Form> (2,212)
free base

>  <CAS> (2,212)
4839-46-7

>  <URL> (2,212)
http://www.selleck.cn/products/3-3-dimethylglutaric-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
4992

>  <Formula> (2,213)
C6H5NO3

>  <MolWeight> (2,213)
139.1088

>  <Cat> (2,213)
S6285

>  <Name> (2,213)
6-Hydroxynicotinic acid

>  <Synonyms> (2,213)
N/A

>  <Target> (2,213)
Others

>  <Form> (2,213)
free base

>  <CAS> (2,213)
5006-66-6

>  <URL> (2,213)
http://www.selleck.cn/products/6-hydroxynicotinic-acid.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,214)
4993

>  <Formula> (2,214)
C6H8O6

>  <MolWeight> (2,214)
176.12412

>  <Cat> (2,214)
S6286

>  <Name> (2,214)
Tricarballylic acid

>  <Synonyms> (2,214)
Carballylic acid; 1,2,3-Propanetricarboxylic acid; ¦Â-Carboxyglutaric acid; Propane-1,2,3-tricarboxylic acid

>  <Target> (2,214)
Others

>  <Form> (2,214)
free base

>  <CAS> (2,214)
99-14-9

>  <URL> (2,214)
http://www.selleck.cn/products/tricarballylic-acid.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,215)
4994

>  <Formula> (2,215)
C5H10O2

>  <MolWeight> (2,215)
102.1317

>  <Cat> (2,215)
S6287

>  <Name> (2,215)
3-Methylbutanoic acid

>  <Synonyms> (2,215)
Isovaleric acid, Delphinic acid, 3-Methylbutyric acid, Isopentanoic acid, ¦Â-methylbutyric acid

>  <Target> (2,215)
Others

>  <Form> (2,215)
free base

>  <CAS> (2,215)
503-74-2

>  <URL> (2,215)
http://www.selleck.cn/products/methylbutanoic-acid.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,216)
4996

>  <Formula> (2,216)
C4H6O5

>  <MolWeight> (2,216)
134.08744

>  <Cat> (2,216)
S6292

>  <Name> (2,216)
(S)-2-Hydroxysuccinic acid

>  <Synonyms> (2,216)
L-Malic acid

>  <Target> (2,216)
Others

>  <Form> (2,216)
free base

>  <CAS> (2,216)
97-67-6

>  <URL> (2,216)
http://www.selleck.cn/products/s-2-hydroxysuccinic-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6144    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    4.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,217)
4997

>  <Formula> (2,217)
C7H6O4

>  <MolWeight> (2,217)
154.12014

>  <Cat> (2,217)
S6293

>  <Name> (2,217)
2,4-Dihydroxybenzoic acid

>  <Synonyms> (2,217)
¦Â-resorcylic acid, p-Hydroxysalicylic acid

>  <Target> (2,217)
Others

>  <Form> (2,217)
free base

>  <CAS> (2,217)
89-86-1

>  <URL> (2,217)
http://www.selleck.cn/products/2-4-dihydroxybenzoic-acid.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,218)
4998

>  <Formula> (2,218)
C9H12O3

>  <MolWeight> (2,218)
168.18978

>  <Cat> (2,218)
S6294

>  <Name> (2,218)
1,3,5-Trimethoxybenzene

>  <Synonyms> (2,218)
Phloroglucinol trimethyl ether, Sym-trimethoxybenzene, Trimethylphloroglucinol

>  <Target> (2,218)
Others

>  <Form> (2,218)
free base

>  <CAS> (2,218)
621-23-8

>  <URL> (2,218)
http://www.selleck.cn/products/1-3-5-trimethoxybenzene.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    4.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,219)
4999

>  <Formula> (2,219)
C8H8O3

>  <MolWeight> (2,219)
152.14732

>  <Cat> (2,219)
S6295

>  <Name> (2,219)
2-Methoxybenzoic acid

>  <Synonyms> (2,219)
o-Anisic acid

>  <Target> (2,219)
Others

>  <Form> (2,219)
free base

>  <CAS> (2,219)
579-75-9

>  <URL> (2,219)
http://www.selleck.cn/products/2-methoxybenzoic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,220)
5000

>  <Formula> (2,220)
C8H16O2

>  <MolWeight> (2,220)
144.21144

>  <Cat> (2,220)
S6296

>  <Name> (2,220)
Octanoic acid

>  <Synonyms> (2,220)
caprylic acid

>  <Target> (2,220)
Others

>  <Form> (2,220)
free base

>  <CAS> (2,220)
124-07-2

>  <URL> (2,220)
http://www.selleck.cn/products/octanoic-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,221)
5001

>  <Formula> (2,221)
C8H8O3

>  <MolWeight> (2,221)
152.14732

>  <Cat> (2,221)
S6297

>  <Name> (2,221)
4-Hydroxy-3-methylbenzoic acid

>  <Synonyms> (2,221)
N/A

>  <Target> (2,221)
Others

>  <Form> (2,221)
free base

>  <CAS> (2,221)
499-76-3

>  <URL> (2,221)
http://www.selleck.cn/products/4-hydroxy-3-methylbenzoic-acid.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.2229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2229    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,222)
5002

>  <Formula> (2,222)
C6H8O2

>  <MolWeight> (2,222)
112.12652

>  <Cat> (2,222)
S6298

>  <Name> (2,222)
2,5-Dimethyl-2,3-dihydrofuran-3-one

>  <Synonyms> (2,222)
N/A

>  <Target> (2,222)
Others

>  <Form> (2,222)
free base

>  <CAS> (2,222)
14400-67-0

>  <URL> (2,222)
http://www.selleck.cn/products/dimethyl-dihydrofuran-3-one.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4272    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,223)
5003

>  <Formula> (2,223)
C8H14O2

>  <MolWeight> (2,223)
142.19556

>  <Cat> (2,223)
S6299

>  <Name> (2,223)
Methyl cyclohexanecarboxylate

>  <Synonyms> (2,223)
Hexahydrobenzoic acid methyl ester, Methyl hexahydrobenzoate

>  <Target> (2,223)
Others

>  <Form> (2,223)
free base

>  <CAS> (2,223)
4630-82-4

>  <URL> (2,223)
http://www.selleck.cn/products/methyl-cyclohexanecarboxylate.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
5005

>  <Formula> (2,224)
C6H10O

>  <MolWeight> (2,224)
98.143

>  <Cat> (2,224)
S6303

>  <Name> (2,224)
trans-2-Hexenal

>  <Synonyms> (2,224)
Leaf aldehyde

>  <Target> (2,224)
Others

>  <Form> (2,224)
free base

>  <CAS> (2,224)
6728-26-3

>  <URL> (2,224)
http://www.selleck.cn/products/trans-2-hexenal.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,225)
5006

>  <Formula> (2,225)
C4H8O3

>  <MolWeight> (2,225)
104.10452

>  <Cat> (2,225)
S6307

>  <Name> (2,225)
2-Methyllactic acid

>  <Synonyms> (2,225)
2-Hydroxyisobutyric acid, Acetonic acid

>  <Target> (2,225)
Others

>  <Form> (2,225)
free base

>  <CAS> (2,225)
594-61-6

>  <URL> (2,225)
http://www.selleck.cn/products/2-methyllactic-acid.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,226)
5007

>  <Formula> (2,226)
C8H10O

>  <MolWeight> (2,226)
122.1644

>  <Cat> (2,226)
S6308

>  <Name> (2,226)
4-Ethylphenol

>  <Synonyms> (2,226)
P-Ethylphenol, 4-Hydroxyphenylethane

>  <Target> (2,226)
Others

>  <Form> (2,226)
free base

>  <CAS> (2,226)
123-07-9

>  <URL> (2,226)
http://www.selleck.cn/products/4-ethylphenol.html

$$$$

csChFnd80/04192409502D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    0.7977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,227)
5008

>  <Formula> (2,227)
C2H8ClN3

>  <MolWeight> (2,227)
109.55802

>  <Cat> (2,227)
S6309

>  <Name> (2,227)
Methylguanidine HCl

>  <Synonyms> (2,227)
N/A

>  <Target> (2,227)
Others

>  <Form> (2,227)
hydrochloride

>  <CAS> (2,227)
21770-81-0

>  <URL> (2,227)
http://www.selleck.cn/products/methylguanidine-hcl.html

$$$$

csChFnd80/04192409502D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4302    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,228)
5010

>  <Formula> (2,228)
C2H6S3

>  <MolWeight> (2,228)
126.26404

>  <Cat> (2,228)
S6311

>  <Name> (2,228)
Dimethyl Trisulfide

>  <Synonyms> (2,228)
Methyl trisulfide; DMTS; 2,3,4-trithiapentane

>  <Target> (2,228)
Others

>  <Form> (2,228)
free base

>  <CAS> (2,228)
3658-80-8

>  <URL> (2,228)
http://www.selleck.cn/products/dimethyl-trisulfide.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,229)
5012

>  <Formula> (2,229)
C11H13NO4

>  <MolWeight> (2,229)
223.22522

>  <Cat> (2,229)
S6316

>  <Name> (2,229)
N-Acetyl-L-tyrosine

>  <Synonyms> (2,229)
N/A

>  <Target> (2,229)
Others

>  <Form> (2,229)
free base

>  <CAS> (2,229)
537-55-3

>  <URL> (2,229)
http://www.selleck.cn/products/n-acetyl-l-tyrosine.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3208    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    1.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,230)
5015

>  <Formula> (2,230)
C6H4O5

>  <MolWeight> (2,230)
156.09296

>  <Cat> (2,230)
S6320

>  <Name> (2,230)
2,5-Furandicarboxylic acid

>  <Synonyms> (2,230)
Dehydromucic acid

>  <Target> (2,230)
Others

>  <Form> (2,230)
free base

>  <CAS> (2,230)
3238-40-2

>  <URL> (2,230)
http://www.selleck.cn/products/2-5-furandicarboxylic-acid.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,231)
5016

>  <Formula> (2,231)
C9H10O2

>  <MolWeight> (2,231)
150.1745

>  <Cat> (2,231)
S6321

>  <Name> (2,231)
2-Phenylpropionic acid

>  <Synonyms> (2,231)
2-Phenylpropionate, Hydratropic acid, ¦Á-methyl-¦Á-toluic acid

>  <Target> (2,231)
Others

>  <Form> (2,231)
free base

>  <CAS> (2,231)
492-37-5

>  <URL> (2,231)
http://www.selleck.cn/products/phenylpropionic-acid.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,232)
5017

>  <Formula> (2,232)
C9H10O4

>  <MolWeight> (2,232)
182.1733

>  <Cat> (2,232)
S6323

>  <Name> (2,232)
2,6-Dimethoxybenzoic acid

>  <Synonyms> (2,232)
N/A

>  <Target> (2,232)
Others

>  <Form> (2,232)
free base

>  <CAS> (2,232)
1466-76-8

>  <URL> (2,232)
http://www.selleck.cn/products/2-6-dimethoxybenzoic-acid.html

$$$$

csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.9738    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    5.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,233)
5018

>  <Formula> (2,233)
C11H14N2O

>  <MolWeight> (2,233)
190.24166

>  <Cat> (2,233)
S6324

>  <Name> (2,233)
5-Methoxytryptamine

>  <Synonyms> (2,233)
Mexamine, Methoxytryptamine

>  <Target> (2,233)
5-HT Receptor

>  <Form> (2,233)
free base

>  <CAS> (2,233)
608-07-1

>  <URL> (2,233)
http://www.selleck.cn/products/5-methoxytryptamine.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,234)
5019

>  <Formula> (2,234)
C9H10O3

>  <MolWeight> (2,234)
166.1739

>  <Cat> (2,234)
S6326

>  <Name> (2,234)
D-3-Phenyllactic acid

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Others

>  <Form> (2,234)
free base

>  <CAS> (2,234)
7326-19-4

>  <URL> (2,234)
http://www.selleck.cn/products/d-3-phenyllactic-acid.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,235)
5021

>  <Formula> (2,235)
C4H6O3

>  <MolWeight> (2,235)
102.08864

>  <Cat> (2,235)
S6329

>  <Name> (2,235)
2-Oxobutanoic acid

>  <Synonyms> (2,235)
2-Oxobutyrate, 2-ketobutyric acid, 2-oxobutyric acid, alpha-ketobutyric acid, ¦Á-ketobutyric acid

>  <Target> (2,235)
Others

>  <Form> (2,235)
free base

>  <CAS> (2,235)
600-18-0

>  <URL> (2,235)
http://www.selleck.cn/products/oxobutanoic-acid.html

$$$$

csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,236)
5022

>  <Formula> (2,236)
C11H20O4

>  <MolWeight> (2,236)
216.2741

>  <Cat> (2,236)
S6333

>  <Name> (2,236)
Undecanedioic acid

>  <Synonyms> (2,236)
1,9-Nonanedicarboxylic acid; Undecanedionate

>  <Target> (2,236)
Others

>  <Form> (2,236)
free base

>  <CAS> (2,236)
1852-04-6

>  <URL> (2,236)
http://www.selleck.cn/products/undecanedioic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,237)
5023

>  <Formula> (2,237)
C7H8O3

>  <MolWeight> (2,237)
140.13662

>  <Cat> (2,237)
S6335

>  <Name> (2,237)
Ethyl maltol

>  <Synonyms> (2,237)
2-Ethyl-3-hydroxy-4H-pyran-4-one, 2-Ethyl pyromeconic acid

>  <Target> (2,237)
Others

>  <Form> (2,237)
free base

>  <CAS> (2,237)
4940-11-8

>  <URL> (2,237)
http://www.selleck.cn/products/ethyl-maltol.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,238)
5024

>  <Formula> (2,238)
C9H10O4

>  <MolWeight> (2,238)
182.1733

>  <Cat> (2,238)
S6338

>  <Name> (2,238)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (2,238)
Dihydrocaffeic acid

>  <Target> (2,238)
Others

>  <Form> (2,238)
free base

>  <CAS> (2,238)
1078-61-1

>  <URL> (2,238)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,239)
5026

>  <Formula> (2,239)
C4H8O2S

>  <MolWeight> (2,239)
120.17012

>  <Cat> (2,239)
S6341

>  <Name> (2,239)
3-(Methylthio)propionic acid

>  <Synonyms> (2,239)
3-methylthiopropionate, 4-Thiapentanoic acid, 3-Methylsulfanylpropionic acid

>  <Target> (2,239)
Others

>  <Form> (2,239)
free base

>  <CAS> (2,239)
646-01-5

>  <URL> (2,239)
http://www.selleck.cn/products/methylthio-propionic-acid.html

$$$$

csChFnd80/04192409502D

 33 32  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,240)
5027

>  <Formula> (2,240)
C27H50O6

>  <MolWeight> (2,240)
470.6823

>  <Cat> (2,240)
S6342

>  <Name> (2,240)
Glycerol Tri-n-octanoate

>  <Synonyms> (2,240)
Glycerol trioctanoate, Glycerol tricaprylate, Trioctanoin, Tricaprylin

>  <Target> (2,240)
Others

>  <Form> (2,240)
free base

>  <CAS> (2,240)
538-23-8

>  <URL> (2,240)
http://www.selleck.cn/products/glycerol-tri-n-octanoate.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,241)
5028

>  <Formula> (2,241)
C6H10O7

>  <MolWeight> (2,241)
194.1394

>  <Cat> (2,241)
S6343

>  <Name> (2,241)
D-Glucuronic acid

>  <Synonyms> (2,241)
D-Glucopyranuronic Acid

>  <Target> (2,241)
Others

>  <Form> (2,241)
free base

>  <CAS> (2,241)
6556-12-3

>  <URL> (2,241)
http://www.selleck.cn/products/d-glucuronic-acid.html

$$$$

csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,242)
5029

>  <Formula> (2,242)
C14H26O4

>  <MolWeight> (2,242)
258.35384

>  <Cat> (2,242)
S6344

>  <Name> (2,242)
Tetradecanedioic acid

>  <Synonyms> (2,242)
Tetradecanedicarboxylate

>  <Target> (2,242)
Others

>  <Form> (2,242)
free base

>  <CAS> (2,242)
821-38-5

>  <URL> (2,242)
http://www.selleck.cn/products/tetradecanedioic-acid.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,243)
5030

>  <Formula> (2,243)
C5H10O5

>  <MolWeight> (2,243)
150.1299

>  <Cat> (2,243)
S6346

>  <Name> (2,243)
L-(+)-Arabinose

>  <Synonyms> (2,243)
DL-Arabinose, Pectinose

>  <Target> (2,243)
Others

>  <Form> (2,243)
free base

>  <CAS> (2,243)
5328-37-0

>  <URL> (2,243)
https://www.selleckchem.com/products/l--arabinose.html

$$$$

csChFnd80/04192409502D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6494    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    6.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    5.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453    5.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    4.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0239    4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3025    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2025    2.9743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5812    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7236    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4811    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8598    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7597    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1384    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,244)
5031

>  <Formula> (2,244)
C27H46O2

>  <MolWeight> (2,244)
402.65294

>  <Cat> (2,244)
S6348

>  <Name> (2,244)
(+)-Delta-Tocopherol

>  <Synonyms> (2,244)
8-Methyltocol

>  <Target> (2,244)
Others

>  <Form> (2,244)
free base

>  <CAS> (2,244)
119-13-1

>  <URL> (2,244)
http://www.selleck.cn/products/delta-tocopherol.html

$$$$

csChFnd80/04192409502D

 46 48  0  0  0  0  0  0  0  0999 V2000
   11.8972   13.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3458   14.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5631   12.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0286   12.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7309   14.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296   15.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   13.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1211   11.5234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1533   13.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652   15.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3662   17.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   12.8423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7212   11.5095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9448   10.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7637   17.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652   15.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   13.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911   10.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   12.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   12.8095    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1673   11.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   13.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   14.1252    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8005   11.1986    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.0777    9.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   10.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   12.5611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0309    8.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    7.5136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5841    6.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    6.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4245    5.5383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0564    5.2559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    4.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    3.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   12.5532    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3346   14.2303    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  6  0  0  0
 32 35  1  1  0  0  0
 32 33  1  0  0  0  0
 33 36  1  6  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,245)
5032

>  <Formula> (2,245)
C21H27N7Na2O14P2

>  <MolWeight> (2,245)
709.404642

>  <Cat> (2,245)
S6349

>  <Name> (2,245)
NADH Disodium Salt Hydrate

>  <Synonyms> (2,245)
N/A

>  <Target> (2,245)
Others

>  <Form> (2,245)
hydrate

>  <CAS> (2,245)
606-68-8

>  <URL> (2,245)
http://www.selleck.cn/products/nadh-disodium-salt-hydrate.html

$$$$

csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,246)
5033

>  <Formula> (2,246)
C8H16N4O3

>  <MolWeight> (2,246)
216.23764

>  <Cat> (2,246)
S6354

>  <Name> (2,246)
Ac-Arg-OH

>  <Synonyms> (2,246)
N-Acetyl-L-arginine

>  <Target> (2,246)
Others

>  <Form> (2,246)
free base

>  <CAS> (2,246)
155-84-0

>  <URL> (2,246)
http://www.selleck.cn/products/ac-arg-oh.html

$$$$

csChFnd80/04192409502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.2610    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    2.8056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2610    4.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    5.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0365    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8348    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6560    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4542    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238    6.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8469    8.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1854    8.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    9.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   11.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   12.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300   11.6699    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2836    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    4.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1263   11.7055    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 36  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,247)
5034

>  <Formula> (2,247)
C26H42NNaO5

>  <MolWeight> (2,247)
471.60515

>  <Cat> (2,247)
S6355

>  <Name> (2,247)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (2,247)
N/A

>  <Target> (2,247)
Others

>  <Form> (2,247)
sodium salt

>  <CAS> (2,247)
16564-43-5

>  <URL> (2,247)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,248)
5035

>  <Formula> (2,248)
C5H8O4

>  <MolWeight> (2,248)
132.11462

>  <Cat> (2,248)
S6356

>  <Name> (2,248)
2-Methylsuccinic acid

>  <Synonyms> (2,248)
Pyrotartaric acid; 2-methylbutanedioic acid; propane-1,2-dicarboxylic acid; Methylsuccinate

>  <Target> (2,248)
Others

>  <Form> (2,248)
free base

>  <CAS> (2,248)
498-21-5

>  <URL> (2,248)
http://www.selleck.cn/products/2-methylsuccinic-acid.html

$$$$

csChFnd80/04192409502D

  9  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.2785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.2785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,249)
5036

>  <Formula> (2,249)
C5H16Cl2N2

>  <MolWeight> (2,249)
175.09994

>  <Cat> (2,249)
S6357

>  <Name> (2,249)
1,5-Diaminopentane dihydrochloride

>  <Synonyms> (2,249)
Cadaverine dihydrochloride

>  <Target> (2,249)
Others

>  <Form> (2,249)
dihydrochloride

>  <CAS> (2,249)
1476-39-7

>  <URL> (2,249)
http://www.selleck.cn/products/1-5-diaminopentane-dihydrochloride.html

$$$$

csChFnd80/04192409502D

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    6.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    7.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   10.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   10.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   10.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   10.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118    9.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   11.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   10.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9615    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9702    8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1876    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4034    8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4088    9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1984   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4497   10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8847   11.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5134   11.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5910   12.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8188   10.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5847   13.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.9992   13.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   14.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0167   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6074   15.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8994   14.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991   11.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7167   16.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4219   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6343    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8468   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 42  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,250)
5041

>  <Formula> (2,250)
C42H45ClN8O7S

>  <MolWeight> (2,250)
841.3741

>  <Cat> (2,250)
S8762

>  <Name> (2,250)
dBET6

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
Apoptosis related,Epigenetic Reader Domain,Myc,PROTAC

>  <Form> (2,250)
free base

>  <CAS> (2,250)
1950634-92-0

>  <URL> (2,250)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3623    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    2.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8149    2.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 23  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 31  2  0  0  0  0
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 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,251)
5043

>  <Formula> (2,251)
C25H26N8O2S2

>  <MolWeight> (2,251)
534.65634

>  <Cat> (2,251)
S8778

>  <Name> (2,251)
UPGL00004

>  <Synonyms> (2,251)
N/A

>  <Target> (2,251)
Glutaminase

>  <Form> (2,251)
free base

>  <CAS> (2,251)
1890169-95-5

>  <URL> (2,251)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4515    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3013    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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M  END
>  <Mol_ID> (2,252)
5046

>  <Formula> (2,252)
C18H11F3N2O

>  <MolWeight> (2,252)
328.2879496

>  <Cat> (2,252)
S8807

>  <Name> (2,252)
PFK158

>  <Synonyms> (2,252)
N/A

>  <Target> (2,252)
Autophagy,PFKFB

>  <Form> (2,252)
free base

>  <CAS> (2,252)
1462249-75-7

>  <URL> (2,252)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/04192409502D

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    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 14  7  1  0  0  0  0
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  9 22  1  0  0  0  0
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 34 29  1  0  0  0  0
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  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,253)
5048

>  <Formula> (2,253)
C27H24F3N5O2

>  <MolWeight> (2,253)
507.5069696

>  <Cat> (2,253)
S8810

>  <Name> (2,253)
SPHINX31

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
Serine/threonin kinase

>  <Form> (2,253)
free base

>  <CAS> (2,253)
1818389-84-2

>  <URL> (2,253)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2019    2.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4143    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,254)
5049

>  <Formula> (2,254)
C5H9NO2

>  <MolWeight> (2,254)
115.13046

>  <Cat> (2,254)
S6016

>  <Name> (2,254)
D-Proline

>  <Synonyms> (2,254)
N/A

>  <Target> (2,254)
Others

>  <Form> (2,254)
free base

>  <CAS> (2,254)
344-25-2

>  <URL> (2,254)
http://www.selleck.cn/products/d-proline.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4253    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,255)
5050

>  <Formula> (2,255)
C5H7N3O

>  <MolWeight> (2,255)
125.12858

>  <Cat> (2,255)
S6021

>  <Name> (2,255)
5-Methylcytosine

>  <Synonyms> (2,255)
N/A

>  <Target> (2,255)
Others

>  <Form> (2,255)
free base

>  <CAS> (2,255)
554-01-8

>  <URL> (2,255)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/04192409502D

 10  8  0  0  0  0  0  0  0  0999 V2000
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    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,256)
5051

>  <Formula> (2,256)
C4H11N3O3

>  <MolWeight> (2,256)
149.14844

>  <Cat> (2,256)
S6023

>  <Name> (2,256)
Creatine monohydrate

>  <Synonyms> (2,256)
Methylguanidoacetic acid monohydrate

>  <Target> (2,256)
Others

>  <Form> (2,256)
monohydrate

>  <CAS> (2,256)
6020-87-7

>  <URL> (2,256)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    7.2711    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,257)
5052

>  <Formula> (2,257)
C9H10INO3

>  <MolWeight> (2,257)
307.08507

>  <Cat> (2,257)
S6044

>  <Name> (2,257)
H-Tyr(3-I)-OH

>  <Synonyms> (2,257)
3-Iodo-L-tyrosine

>  <Target> (2,257)
Hydroxylase

>  <Form> (2,257)
free base

>  <CAS> (2,257)
70-78-0

>  <URL> (2,257)
http://www.selleck.cn/products/h-tyr-3-I-oh.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,258)
5053

>  <Formula> (2,258)
C8H16N2O3

>  <MolWeight> (2,258)
188.22424

>  <Cat> (2,258)
S6054

>  <Name> (2,258)
Glycyl-L-leucine

>  <Synonyms> (2,258)
N/A

>  <Target> (2,258)
Others

>  <Form> (2,258)
free base

>  <CAS> (2,258)
869-19-2

>  <URL> (2,258)
http://www.selleck.cn/products/glycyl-l-leucine.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,259)
5054

>  <Formula> (2,259)
C4H9NO2

>  <MolWeight> (2,259)
103.11976

>  <Cat> (2,259)
S6056

>  <Name> (2,259)
N-Methylsarcosine

>  <Synonyms> (2,259)
N,N-Dimethylglycine, (Dimethylamino)acetic acid

>  <Target> (2,259)
Others

>  <Form> (2,259)
free base

>  <CAS> (2,259)
1118-68-9

>  <URL> (2,259)
http://www.selleck.cn/products/n-methylsarcosine.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  1  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,260)
5055

>  <Formula> (2,260)
C9H11NO3

>  <MolWeight> (2,260)
181.18854

>  <Cat> (2,260)
S6061

>  <Name> (2,260)
DL-m-Tyrosine

>  <Synonyms> (2,260)
N/A

>  <Target> (2,260)
Others

>  <Form> (2,260)
free base

>  <CAS> (2,260)
775-06-4

>  <URL> (2,260)
http://www.selleck.cn/products/dl-m-tyrosine.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,261)
5057

>  <Formula> (2,261)
C8H16N2O3

>  <MolWeight> (2,261)
188.22424

>  <Cat> (2,261)
S6075

>  <Name> (2,261)
Nepsilon-Acetyl-L-lysine

>  <Synonyms> (2,261)
N/A

>  <Target> (2,261)
Others

>  <Form> (2,261)
free base

>  <CAS> (2,261)
692-04-6

>  <URL> (2,261)
http://www.selleck.cn/products/nepsilon-acetyl-l-lysine.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,262)
5058

>  <Formula> (2,262)
C8H17NO2

>  <MolWeight> (2,262)
159.22608

>  <Cat> (2,262)
S6082

>  <Name> (2,262)
8-Aminooctanoic acid

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
Others

>  <Form> (2,262)
free base

>  <CAS> (2,262)
1002-57-9

>  <URL> (2,262)
http://www.selleck.cn/products/8-aminooctanoic-acid.html

$$$$

csChFnd80/04192409502D

 27 27  0  0  0  0  0  0  0  0999 V2000
   10.9523    6.2603    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.3674    5.5497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6428    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    3.3893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    4.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    2.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218    4.8497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7218    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,263)
5059

>  <Formula> (2,263)
C12H19ClN4O7P2S

>  <MolWeight> (2,263)
460.767382

>  <Cat> (2,263)
S6102

>  <Name> (2,263)
Thiamine pyrophosphate hydrochloride

>  <Synonyms> (2,263)
cocarboxylase hydrochloride

>  <Target> (2,263)
Vitamin

>  <Form> (2,263)
hydrochloride

>  <CAS> (2,263)
154-87-0

>  <URL> (2,263)
http://www.selleck.cn/products/thiamine-pyrophosphate-hydrochloride.html

$$$$

csChFnd80/04192409502D

 34 33  0  0  0  0  0  0  0  0999 V2000
   11.5564    5.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7029    4.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2224    5.2646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0037    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8425    5.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629    6.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8030    3.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4231    7.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1290    5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1361    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364    5.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3769    3.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6267    2.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2617    3.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2605    5.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    2.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    4.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    5.0665    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8949    3.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    5.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    6.4187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5426    3.3518    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9049    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    2.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    4.7041    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9150    1.0096    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9250    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.0196    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2292    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7396    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.8333    6.4167    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,264)
5060

>  <Formula> (2,264)
C10H12N4Na3O14P3

>  <MolWeight> (2,264)
574.111273

>  <Cat> (2,264)
S6103

>  <Name> (2,264)
Inosine 5¡ä-triphosphate trisodium salt

>  <Synonyms> (2,264)
N/A

>  <Target> (2,264)
Others

>  <Form> (2,264)
trisodium salt

>  <CAS> (2,264)
35908-31-7

>  <URL> (2,264)
http://www.selleck.cn/products/inosine-5-triphosphate-trisodium-salt.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,265)
5061

>  <Formula> (2,265)
C9H10ClNO3

>  <MolWeight> (2,265)
215.6336

>  <Cat> (2,265)
S6106

>  <Name> (2,265)
3-Chloro-L-tyrosine

>  <Synonyms> (2,265)
N/A

>  <Target> (2,265)
Peroxidases

>  <Form> (2,265)
free base

>  <CAS> (2,265)
7423-93-0

>  <URL> (2,265)
http://www.selleck.cn/products/3-chloro-l-tyrosine.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,266)
5062

>  <Formula> (2,266)
C7H16N4O2

>  <MolWeight> (2,266)
188.22754

>  <Cat> (2,266)
S6109

>  <Name> (2,266)
H-HoArg-OH

>  <Synonyms> (2,266)
L-homoarginine

>  <Target> (2,266)
phosphatase

>  <Form> (2,266)
free base

>  <CAS> (2,266)
156-86-5

>  <URL> (2,266)
http://www.selleck.cn/products/h-hoarg-oh.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8624    3.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8624    2.1075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    5.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,267)
5063

>  <Formula> (2,267)
C7H14N2O3

>  <MolWeight> (2,267)
174.19766

>  <Cat> (2,267)
S6116

>  <Name> (2,267)
N-Acetylornithine

>  <Synonyms> (2,267)
N/A

>  <Target> (2,267)
Others

>  <Form> (2,267)
free base

>  <CAS> (2,267)
6205-08-9

>  <URL> (2,267)
http://www.selleck.cn/products/n-acetylornithine.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,268)
5064

>  <Formula> (2,268)
C7H14N2O3

>  <MolWeight> (2,268)
174.19766

>  <Cat> (2,268)
S6120

>  <Name> (2,268)
Glycyl-L-valine

>  <Synonyms> (2,268)
H-Gly-Val-OH, Glycylvaline

>  <Target> (2,268)
Others

>  <Form> (2,268)
free base

>  <CAS> (2,268)
1963-21-9

>  <URL> (2,268)
http://www.selleck.cn/products/glycyl-l-valine.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,269)
5065

>  <Formula> (2,269)
C7H15N3O3

>  <MolWeight> (2,269)
189.2123

>  <Cat> (2,269)
S6128

>  <Name> (2,269)
L-Homocitrulline

>  <Synonyms> (2,269)
N(6)-carbamoyl-L-lysine

>  <Target> (2,269)
Others

>  <Form> (2,269)
free base

>  <CAS> (2,269)
1190-49-4

>  <URL> (2,269)
http://www.selleck.cn/products/l-homocitrulline.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,270)
5066

>  <Formula> (2,270)
C3H5NO4

>  <MolWeight> (2,270)
119.0761

>  <Cat> (2,270)
S6129

>  <Name> (2,270)
Aminomalonic acid

>  <Synonyms> (2,270)
Aminomalonate, Aminopropanedioic acid

>  <Target> (2,270)
Others

>  <Form> (2,270)
free base

>  <CAS> (2,270)
1068-84-4

>  <URL> (2,270)
http://www.selleck.cn/products/aminomalonic-acid.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    1.3466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2964    1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    0.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    3.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,271)
5067

>  <Formula> (2,271)
C7H12N2O3

>  <MolWeight> (2,271)
172.18178

>  <Cat> (2,271)
S6133

>  <Name> (2,271)
H-Gly-Pro-OH

>  <Synonyms> (2,271)
Glycyl proline, Glycyl-L-proline

>  <Target> (2,271)
Others

>  <Form> (2,271)
free base

>  <CAS> (2,271)
704-15-4

>  <URL> (2,271)
http://www.selleck.cn/products/h-gly-pro-oh.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,272)
5068

>  <Formula> (2,272)
C4H9NO2

>  <MolWeight> (2,272)
103.11976

>  <Cat> (2,272)
S6134

>  <Name> (2,272)
3-Aminoisobutyric acid

>  <Synonyms> (2,272)
3-Amino-2-methylpropanoic acid, 3-Aminoisobutyrate, ¦Â-aminoisobutyric acid

>  <Target> (2,272)
Others

>  <Form> (2,272)
free base

>  <CAS> (2,272)
144-90-1

>  <URL> (2,272)
http://www.selleck.cn/products/3-aminoisobutyric-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,273)
5069

>  <Formula> (2,273)
C5H11N3O2

>  <MolWeight> (2,273)
145.15974

>  <Cat> (2,273)
S6137

>  <Name> (2,273)
4-Guanidinobutanoic acid

>  <Synonyms> (2,273)
4-Guanidinobutanoate, gamma-Guanidinobutyric acid, gamma-Guanidinobutanoate

>  <Target> (2,273)
Others

>  <Form> (2,273)
free base

>  <CAS> (2,273)
463-00-3

>  <URL> (2,273)
http://www.selleck.cn/products/4-guanidinobutanoic-acid.html

$$$$

csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.5770    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9397    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    4.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    5.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  5  1  1  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 16 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,274)
5070

>  <Formula> (2,274)
C10H16N4O3

>  <MolWeight> (2,274)
240.25904

>  <Cat> (2,274)
S6141

>  <Name> (2,274)
Anserine

>  <Synonyms> (2,274)
¦Â-alanyl-N-methylhistidine

>  <Target> (2,274)
Others

>  <Form> (2,274)
free base

>  <CAS> (2,274)
584-85-0

>  <URL> (2,274)
http://www.selleck.cn/products/anserine.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4129    2.1100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6313    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    1.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,275)
5071

>  <Formula> (2,275)
C6H13NO2

>  <MolWeight> (2,275)
131.17292

>  <Cat> (2,275)
S6142

>  <Name> (2,275)
3-Amino-4-methylpentanoic acid

>  <Synonyms> (2,275)
beta-Leucine, DL-Homovaline, DL-beta-leucine, beta-Aminoisocaproic acid

>  <Target> (2,275)
Others

>  <Form> (2,275)
free base

>  <CAS> (2,275)
5699-54-7

>  <URL> (2,275)
http://www.selleck.cn/products/3-amino-4-methylpentanoic-acid.html

$$$$

csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,276)
5072

>  <Formula> (2,276)
C9H18N2O3

>  <MolWeight> (2,276)
202.25082

>  <Cat> (2,276)
S6153

>  <Name> (2,276)
L-Leucyl-L-alanine Hydrate

>  <Synonyms> (2,276)
H-Leu-Ala-OH

>  <Target> (2,276)
Others

>  <Form> (2,276)
Hydrate

>  <CAS> (2,276)
7298-84-2

>  <URL> (2,276)
http://www.selleck.cn/products/l-leucyl-l-alanine-hydrate.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (2,277)
5073

>  <Formula> (2,277)
C6H12O6

>  <MolWeight> (2,277)
180.15588

>  <Cat> (2,277)
S6176

>  <Name> (2,277)
Scyllo-Inositol

>  <Synonyms> (2,277)
Scyllitol, Cocositol, Quercinitol, AZD 103, Scyllo-Cyclohexanehexol

>  <Target> (2,277)
Others

>  <Form> (2,277)
free base

>  <CAS> (2,277)
488-59-5

>  <URL> (2,277)
http://www.selleck.cn/products/scyllo-inositol.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4016    1.4091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6077    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    3.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,278)
5075

>  <Formula> (2,278)
C4H9NO2

>  <MolWeight> (2,278)
103.11976

>  <Cat> (2,278)
S6203

>  <Name> (2,278)
H-Abu-OH

>  <Synonyms> (2,278)
2-Aminobutyric acid, 2-Aminobutanoic acid, Homoalanine, ¦Á-Aminobutanoic acid, Ethylglycine

>  <Target> (2,278)
Others

>  <Form> (2,278)
free base

>  <CAS> (2,278)
1492-24-6

>  <URL> (2,278)
http://www.selleck.cn/products/h-abu-oh.html

$$$$

csChFnd80/04192409502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,279)
5076

>  <Formula> (2,279)
C5H7KO4

>  <MolWeight> (2,279)
170.20498

>  <Cat> (2,279)
S6222

>  <Name> (2,279)
Ethyl potassium malonate

>  <Synonyms> (2,279)
Potassium 3-ethoxy-3-oxopropanoate, Malonic Acid Monoethyl Ester Potassium Salt

>  <Target> (2,279)
Dehydrogenase

>  <Form> (2,279)
free base

>  <CAS> (2,279)
6148-64-7

>  <URL> (2,279)
http://www.selleck.cn/products/ethyl-potassium-malonate.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,280)
5077

>  <Formula> (2,280)
C3H7NO3

>  <MolWeight> (2,280)
105.09258

>  <Cat> (2,280)
S6224

>  <Name> (2,280)
(R)-Serine

>  <Synonyms> (2,280)
N/A

>  <Target> (2,280)
NMDAR

>  <Form> (2,280)
free base

>  <CAS> (2,280)
312-84-5

>  <URL> (2,280)
http://www.selleck.cn/products/r-serine.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,281)
5079

>  <Formula> (2,281)
C5H9NO4

>  <MolWeight> (2,281)
147.12926

>  <Cat> (2,281)
S6266

>  <Name> (2,281)
(S)-Glutamic acid

>  <Synonyms> (2,281)
L-Glutamic acid

>  <Target> (2,281)
GluR

>  <Form> (2,281)
free base

>  <CAS> (2,281)
56-86-0

>  <URL> (2,281)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,282)
5080

>  <Formula> (2,282)
C4H9NO2

>  <MolWeight> (2,282)
103.11976

>  <Cat> (2,282)
S6270

>  <Name> (2,282)
2-Aminoisobutyric acid

>  <Synonyms> (2,282)
NSC-16590, 2-Methylalanine, H-Aib-OH

>  <Target> (2,282)
Fungal

>  <Form> (2,282)
free base

>  <CAS> (2,282)
62-57-7

>  <URL> (2,282)
http://www.selleck.cn/products/nsc-16590.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,283)
5081

>  <Formula> (2,283)
C6H13NO4

>  <MolWeight> (2,283)
163.17172

>  <Cat> (2,283)
S6276

>  <Name> (2,283)
Bicine

>  <Synonyms> (2,283)
N,N-Bis(2-hydroxyethyl)glycine, Diethylolglycine, Diethanol glycine, Dihydroxyethylglycine

>  <Target> (2,283)
Others

>  <Form> (2,283)
free base

>  <CAS> (2,283)
150-25-4

>  <URL> (2,283)
http://www.selleck.cn/products/bicine.html

$$$$

csChFnd80/04192409502D

 23 19  0  0  0  0  0  0  0  0999 V2000
   10.2673    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4798    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8425    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2052    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1171    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6047    2.6124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9927    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6927    3.3124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8195    2.6791    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8860    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8854    3.3652    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,284)
5082

>  <Formula> (2,284)
C6H11Na3O12P2

>  <MolWeight> (2,284)
406.061172

>  <Cat> (2,284)
S6290

>  <Name> (2,284)
D-Fructose-1,6-diphosphate trisodium salt octahydrate

>  <Synonyms> (2,284)
FBP trisodium salt octahydrate

>  <Target> (2,284)
Others

>  <Form> (2,284)
trisodium salt octahydrate

>  <CAS> (2,284)
38099-82-0

>  <URL> (2,284)
http://www.selleck.cn/products/d-fructose-1-6-diphosphate-trisodium-salt-octahydrate.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4221    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4362    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,285)
5083

>  <Formula> (2,285)
C6H11NO2

>  <MolWeight> (2,285)
129.15704

>  <Cat> (2,285)
S6302

>  <Name> (2,285)
L(-)-Pipecolinic acid

>  <Synonyms> (2,285)
L-Homoproline

>  <Target> (2,285)
Others

>  <Form> (2,285)
free base

>  <CAS> (2,285)
3105-95-1

>  <URL> (2,285)
http://www.selleck.cn/products/l-pipecolinic-acid.html

$$$$

csChFnd80/04192409502D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5473    3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    4.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    1.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    3.7630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2372    5.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    5.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378    4.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    2.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9982    2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2744    3.7754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8496    2.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6277    1.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    3.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9505    3.6054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226    2.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    4.9551    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3002    3.9775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5733    3.9488    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4574    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,286)
5084

>  <Formula> (2,286)
C10H12N5Na2O8P

>  <MolWeight> (2,286)
407.184281

>  <Cat> (2,286)
S6306

>  <Name> (2,286)
Guanosine 5'-monophosphate disodium salt

>  <Synonyms> (2,286)
5'-Guanylic acid disodium salt, guanylic acid disodium salt, guanosine monophosphate disodium salt

>  <Target> (2,286)
Others

>  <Form> (2,286)
disodium salt

>  <CAS> (2,286)
5550-12-9

>  <URL> (2,286)
http://www.selleck.cn/products/guanosine-5-monophosphate-disodium-salt.html

$$$$

csChFnd80/04192409502D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,287)
5085

>  <Formula> (2,287)
C8H14CaO10

>  <MolWeight> (2,287)
310.26876

>  <Cat> (2,287)
S6312

>  <Name> (2,287)
L-Threonic acid Calcium Salt

>  <Synonyms> (2,287)
Calcium threonate

>  <Target> (2,287)
Others

>  <Form> (2,287)
Calcium Salt

>  <CAS> (2,287)
70753-61-6

>  <URL> (2,287)
http://www.selleck.cn/products/l-threonic-acid-calcium-salt.html

$$$$

csChFnd80/04192409502D

 38 36  0  0  0  0  0  0  0  0999 V2000
    7.2483    7.5001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    6.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    7.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    8.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483    7.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    5.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0397    4.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    6.0897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8613    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2521    3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    7.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8613    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.0279    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    8.1890    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    1.2094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    5.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    9.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    4.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    6.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0636    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869    1.2726    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 23 31  2  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
A   37
?xNa+?
A   38
yH2O
M  END
>  <Mol_ID> (2,288)
5086

>  <Formula> (2,288)
C6H18O24P6R2

>  <MolWeight> (2,288)
660.035286

>  <Cat> (2,288)
S6315

>  <Name> (2,288)
Sodium phytate hydrate

>  <Synonyms> (2,288)
Phytic acid sodium hydrate, Dodecasodium phytate, Myo-inositol hexakis, Inositol hexakisphosphate

>  <Target> (2,288)
Others

>  <Form> (2,288)
hydrate

>  <CAS> (2,288)
14306-25-3

>  <URL> (2,288)
http://www.selleck.cn/products/sodium-phytate-hydrate.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,289)
5087

>  <Formula> (2,289)
C6H11NO2

>  <MolWeight> (2,289)
129.15704

>  <Cat> (2,289)
S6322

>  <Name> (2,289)
Pipecolic acid

>  <Synonyms> (2,289)
piperidine-2-carboxylic acid

>  <Target> (2,289)
Immunology & Inflammation related

>  <Form> (2,289)
free base

>  <CAS> (2,289)
535-75-1

>  <URL> (2,289)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.3235    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    3.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6278    2.2579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8048    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    2.2579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8554    1.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    3.5939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3303    4.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982    4.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0711    4.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348    5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7397    6.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435    7.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2326    7.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    6.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    3.6473    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.1603    4.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    3.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    2.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    4.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    6.0423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    6.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    7.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 22  1  0  0  0  0
A    1
?xNa?
M  END
>  <Mol_ID> (2,290)
5088

>  <Formula> (2,290)
C10H15N5O10P2R

>  <MolWeight> (2,290)
427.201122

>  <Cat> (2,290)
S6325

>  <Name> (2,290)
Adenosine 5¡ä-diphosphate sodium salt

>  <Synonyms> (2,290)
Adenosine diphosphate sodium salt, ADP sodium salt, Adenosine 5¡ä-pyrophosphate sodium salt, Adenosine pyrophosphate sodium salt

>  <Target> (2,290)
Others

>  <Form> (2,290)
sodium salt

>  <CAS> (2,290)
20398-34-9

>  <URL> (2,290)
http://www.selleck.cn/products/adenosine-5-diphosphate-sodium-salt.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,291)
5089

>  <Formula> (2,291)
C4H9NO2

>  <MolWeight> (2,291)
103.11976

>  <Cat> (2,291)
S6330

>  <Name> (2,291)
D(-)-2-Aminobutyric acid

>  <Synonyms> (2,291)
N/A

>  <Target> (2,291)
Others

>  <Form> (2,291)
free base

>  <CAS> (2,291)
2623-91-8

>  <URL> (2,291)
http://www.selleck.cn/products/d-2-aminobutyric-acid.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,292)
5090

>  <Formula> (2,292)
C5H11NO2

>  <MolWeight> (2,292)
117.14634

>  <Cat> (2,292)
S6334

>  <Name> (2,292)
DL-Norvaline

>  <Synonyms> (2,292)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (2,292)
Arginase

>  <Form> (2,292)
free base

>  <CAS> (2,292)
760-78-1

>  <URL> (2,292)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,293)
5093

>  <Formula> (2,293)
C16H24N2O4

>  <MolWeight> (2,293)
308.37276

>  <Cat> (2,293)
S1591

>  <Name> (2,293)
Bestatin (NK421)

>  <Synonyms> (2,293)
Ubenimex,NK421

>  <Target> (2,293)
Immunology & Inflammation related

>  <Form> (2,293)
Free Base

>  <CAS> (2,293)
58970-76-6

>  <URL> (2,293)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/04192409502D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8098    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,294)
5095

>  <Formula> (2,294)
C7H16ClNO2

>  <MolWeight> (2,294)
181.66044

>  <Cat> (2,294)
S1805

>  <Name> (2,294)
Acetylcholine Chloride

>  <Synonyms> (2,294)
ACh chloride

>  <Target> (2,294)
AChR

>  <Form> (2,294)
Chloride

>  <CAS> (2,294)
60-31-1

>  <URL> (2,294)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,295)
5096

>  <Formula> (2,295)
C12H15ClO3

>  <MolWeight> (2,295)
242.6987

>  <Cat> (2,295)
S1820

>  <Name> (2,295)
Clofibrate

>  <Target> (2,295)
Others

>  <Form> (2,295)
Free Base

>  <CAS> (2,295)
637-07-0

>  <URL> (2,295)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,296)
5097

>  <Formula> (2,296)
C22H26O4

>  <MolWeight> (2,296)
354.43944

>  <Cat> (2,296)
S2072

>  <Name> (2,296)
Seratrodast(AA-2414)

>  <Synonyms> (2,296)
ABT-001

>  <Target> (2,296)
Prostaglandin Receptor

>  <Form> (2,296)
Free Base

>  <CAS> (2,296)
112665-43-7

>  <URL> (2,296)
http://www.selleck.cn/products/seratrodast.html

$$$$

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M  END
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5102

>  <Formula> (2,297)
C20H22F9N3O2

>  <MolWeight> (2,297)
507.3932088

>  <Cat> (2,297)
S8823

>  <Name> (2,297)
ABX-1431

>  <Synonyms> (2,297)
N/A

>  <Target> (2,297)
Lipase

>  <Form> (2,297)
Free Base

>  <CAS> (2,297)
1446817-84-0

>  <URL> (2,297)
http://www.selleck.cn/products/abx-1431.html

$$$$

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>  <Mol_ID> (2,298)
5105

>  <Formula> (2,298)
C19H22O5

>  <MolWeight> (2,298)
330.37498

>  <Cat> (2,298)
S9333

>  <Name> (2,298)
Gibberellins A4/A7

>  <Synonyms> (2,298)
Gibberellin A4&A7

>  <Target> (2,298)
Others

>  <Form> (2,298)
Free Base

>  <CAS> (2,298)
8030-53-3

>  <URL> (2,298)
https://www.selleckchem.com/products/gibberellin-a4-a7.html

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>  <Mol_ID> (2,299)
5108

>  <Formula> (2,299)
C9H8O3

>  <MolWeight> (2,299)
164.15802

>  <Cat> (2,299)
S9564

>  <Name> (2,299)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (2,299)
N/A

>  <Target> (2,299)
Anti-infection

>  <Form> (2,299)
Free Base

>  <CAS> (2,299)
7400-08-0

>  <URL> (2,299)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

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>  <Mol_ID> (2,300)
5109

>  <Formula> (2,300)
C26H33NO2

>  <MolWeight> (2,300)
391.54572

>  <Cat> (2,300)
S2246

>  <Name> (2,300)
Abiraterone Acetate (CB7630)

>  <Synonyms> (2,300)
CB7630, CB-7630

>  <Target> (2,300)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (2,300)
Acetate

>  <CAS> (2,300)
154229-18-2

>  <URL> (2,300)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,301)
5111

>  <Formula> (2,301)
C15H8O6

>  <MolWeight> (2,301)
284.22042

>  <Cat> (2,301)
S2400

>  <Name> (2,301)
Rheic Acid

>  <Synonyms> (2,301)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (2,301)
FTO,Immunology & Inflammation related

>  <Form> (2,301)
Free Base

>  <CAS> (2,301)
478-43-3

>  <URL> (2,301)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
M  END
>  <Mol_ID> (2,302)
5113

>  <Formula> (2,302)
C21H28O2

>  <MolWeight> (2,302)
312.44582

>  <Cat> (2,302)
S2611

>  <Name> (2,302)
Ethisterone

>  <Synonyms> (2,302)
17¦Á-Ethynyltestosterone

>  <Target> (2,302)
Estrogen/progestogen Receptor

>  <Form> (2,302)
Free Base

>  <CAS> (2,302)
434-03-7

>  <URL> (2,302)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,303)
5116

>  <Formula> (2,303)
C24H29N3O2

>  <MolWeight> (2,303)
391.50596

>  <Cat> (2,303)
S2799

>  <Name> (2,303)
Daporinad

>  <Synonyms> (2,303)
FK866, APO866

>  <Target> (2,303)
Autophagy,NAMPT,Transferase

>  <Form> (2,303)
Free Base

>  <CAS> (2,303)
658084-64-1

>  <URL> (2,303)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,304)
5118

>  <Formula> (2,304)
C9H11NO5

>  <MolWeight> (2,304)
213.18734

>  <Cat> (2,304)
S3041

>  <Name> (2,304)
Droxidopa

>  <Synonyms> (2,304)
L-DOPS

>  <Target> (2,304)
Adrenergic Receptor

>  <Form> (2,304)
Free Base

>  <CAS> (2,304)
23651-95-8

>  <URL> (2,304)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  6  0  0  0
  9 14  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,305)
5119

>  <Formula> (2,305)
C14H20ClN3O3S

>  <MolWeight> (2,305)
345.8449

>  <Cat> (2,305)
S4316

>  <Name> (2,305)
Clopamide

>  <Synonyms> (2,305)
N/A

>  <Target> (2,305)
Others

>  <Form> (2,305)
Free Base

>  <CAS> (2,305)
636-54-4

>  <URL> (2,305)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8910    6.2904    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3160    3.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    4.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5285    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,306)
5120

>  <Formula> (2,306)
C20H18F2N3NaO5

>  <MolWeight> (2,306)
441.3605964

>  <Cat> (2,306)
S4642

>  <Name> (2,306)
Dolutegravir Sodium

>  <Synonyms> (2,306)
GSK-1349572A

>  <Target> (2,306)
Integrase

>  <Form> (2,306)
Sodium

>  <CAS> (2,306)
1051375-19-9

>  <URL> (2,306)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.0983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    3.8104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,307)
5125

>  <Formula> (2,307)
C7H9ClN2

>  <MolWeight> (2,307)
156.61276

>  <Cat> (2,307)
S4956

>  <Name> (2,307)
Benzamidine HCl

>  <Synonyms> (2,307)
N/A

>  <Target> (2,307)
Serine/threonin kinase

>  <Form> (2,307)
HCl

>  <CAS> (2,307)
1670-14-0

>  <URL> (2,307)
http://www.selleck.cn/products/benzamidine-hcl.html

$$$$

csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5150    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465    4.1961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    5.5847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3679    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2227    4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4360    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    5.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0610    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  2  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,308)
5127

>  <Formula> (2,308)
C13H11Cl2NaO4

>  <MolWeight> (2,308)
325.11981

>  <Cat> (2,308)
S5847

>  <Name> (2,308)
Ethacrynate Sodium

>  <Synonyms> (2,308)
ethacrynic acid sodium

>  <Target> (2,308)
Proton Pump

>  <Form> (2,308)
Sodium

>  <CAS> (2,308)
6500-81-8

>  <URL> (2,308)
http://www.selleck.cn/products/ethacrynate-sodium.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0655    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    4.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    6.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    5.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8198    7.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    4.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627    4.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9608    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971    3.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 10  1  0  0  0  0
  8 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,309)
5136

>  <Formula> (2,309)
C16H20N4O2

>  <MolWeight> (2,309)
300.3556

>  <Cat> (2,309)
S5932

>  <Name> (2,309)
BIA 10-2474

>  <Synonyms> (2,309)
N/A

>  <Target> (2,309)
FAAH

>  <Form> (2,309)
Free Base

>  <CAS> (2,309)
1233855-46-3

>  <URL> (2,309)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.0672    2.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    3.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0081    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998    4.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9998    4.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    5.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0009    7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    8.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    9.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998    7.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    7.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    7.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    5.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    5.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3729    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674    5.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8922    5.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8922    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4675    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1396    2.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
  5 30  1  0  0  0  0
  6 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,310)
5138

>  <Formula> (2,310)
C24H28N2O5

>  <MolWeight> (2,310)
424.48952

>  <Cat> (2,310)
S5938

>  <Name> (2,310)
Benazepril

>  <Synonyms> (2,310)
N/A

>  <Target> (2,310)
RAAS

>  <Form> (2,310)
Free Base

>  <CAS> (2,310)
86541-75-5

>  <URL> (2,310)
http://www.selleck.cn/products/benazepril.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,311)
5146

>  <Formula> (2,311)
C6H13NO5

>  <MolWeight> (2,311)
179.17112

>  <Cat> (2,311)
S6400

>  <Name> (2,311)
Glucosamine

>  <Synonyms> (2,311)
2-amino-2-deoxy-D-glucose

>  <Target> (2,311)
HIF

>  <Form> (2,311)
Free Base

>  <CAS> (2,311)
3416-24-8

>  <URL> (2,311)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/04192409502D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,312)
5147

>  <Formula> (2,312)
C2H7NS

>  <MolWeight> (2,312)
77.14868

>  <Cat> (2,312)
S6402

>  <Name> (2,312)
2-Aminoethanethiol

>  <Synonyms> (2,312)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercaptamine

>  <Target> (2,312)
Others

>  <Form> (2,312)
Free Base

>  <CAS> (2,312)
60-23-1

>  <URL> (2,312)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,313)
5149

>  <Formula> (2,313)
C7H7NO2

>  <MolWeight> (2,313)
137.13598

>  <Cat> (2,313)
S6404

>  <Name> (2,313)
Salicylamide

>  <Synonyms> (2,313)
o-hydroxybenzamide

>  <Target> (2,313)
Immunology & Inflammation related

>  <Form> (2,313)
Free Base

>  <CAS> (2,313)
65-45-2

>  <URL> (2,313)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 30 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,314)
5156

>  <Formula> (2,314)
C32H36N2O3

>  <MolWeight> (2,314)
496.63984

>  <Cat> (2,314)
S6413

>  <Name> (2,314)
fexaramine

>  <Synonyms> (2,314)
N/A

>  <Target> (2,314)
FXR

>  <Form> (2,314)
Free Base

>  <CAS> (2,314)
574013-66-4

>  <URL> (2,314)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   12.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   11.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   13.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    4.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   11.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744   10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   12.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   14.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 19  1  0  0  0  0
 19 27  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 27 22  1  0  0  0  0
 23 30  1  0  0  0  0
 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,315)
5157

>  <Formula> (2,315)
C23H26N6O2

>  <MolWeight> (2,315)
418.49154

>  <Cat> (2,315)
S6414

>  <Name> (2,315)
Apilimod (STA-5326)

>  <Synonyms> (2,315)
STA-5326

>  <Target> (2,315)
Interleukins,PIKfyve

>  <Form> (2,315)
Free Base

>  <CAS> (2,315)
541550-19-0

>  <URL> (2,315)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,316)
5160

>  <Formula> (2,316)
C21H20N4O

>  <MolWeight> (2,316)
344.4097

>  <Cat> (2,316)
S6417

>  <Name> (2,316)
GK921

>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
Glutaminase

>  <Form> (2,316)
Free Base

>  <CAS> (2,316)
1025015-40-0

>  <URL> (2,316)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.4869    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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947303-87-9

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http://www.selleck.cn/products/pf429242.html

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>  <Formula> (2,318)
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>  <Name> (2,318)
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>  <Synonyms> (2,318)
N/A

>  <Target> (2,318)
Others

>  <Form> (2,318)
Free Base

>  <CAS> (2,318)
216167-82-7

>  <URL> (2,318)
http://www.selleck.cn/products/agi-1067.html

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csChFnd80/04192409502D

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S6422

>  <Name> (2,319)
Lazabemide

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Ro 19-6327

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MAO

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Free Base

>  <CAS> (2,319)
103878-83-7

>  <URL> (2,319)
http://www.selleck.cn/products/lazabemide.html

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csChFnd80/04192409502D

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898800-26-5

>  <URL> (2,320)
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>  <Name> (2,321)
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>  <Target> (2,321)
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Free Base

>  <CAS> (2,321)
458-35-5

>  <URL> (2,321)
http://www.selleck.cn/products/coniferyl-alcohol.html

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csChFnd80/04192409502D

 26 25  0  0  0  0  0  0  0  0999 V2000
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,322)
5172

>  <Formula> (2,322)
C24H46O2

>  <MolWeight> (2,322)
366.62084

>  <Cat> (2,322)
S6430

>  <Name> (2,322)
Nervonic acid

>  <Synonyms> (2,322)
cis-15-Tetracosenoic acid

>  <Target> (2,322)
Others

>  <Form> (2,322)
Free Base

>  <CAS> (2,322)
506-37-6

>  <URL> (2,322)
http://www.selleck.cn/products/nervonic-acid.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4228    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,323)
5173

>  <Formula> (2,323)
C13H18O

>  <MolWeight> (2,323)
190.28142

>  <Cat> (2,323)
S6431

>  <Name> (2,323)
Damascenone

>  <Synonyms> (2,323)
N/A

>  <Target> (2,323)
Others

>  <Form> (2,323)
Free Base

>  <CAS> (2,323)
23696-85-7

>  <URL> (2,323)
http://www.selleck.cn/products/damascenone.html

$$$$

csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.2739    3.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9958    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    2.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    5.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    2.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    4.9055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    3.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.3646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
A   15
0.5H2O
M  END
>  <Mol_ID> (2,324)
5174

>  <Formula> (2,324)
C10H18ClNORS

>  <MolWeight> (2,324)
235.77402

>  <Cat> (2,324)
S6432

>  <Name> (2,324)
Cevimeline HCl hemihydrate

>  <Synonyms> (2,324)
AF 102B, SNI 2011, SNK 508

>  <Target> (2,324)
AChR

>  <Form> (2,324)
HCl hemihydrate

>  <CAS> (2,324)
153504-70-2

>  <URL> (2,324)
https://www.selleckchem.com/products/cevimeline.html

$$$$

csChFnd80/04192409502D

 36 39  0  0  0  0  0  0  0  0999 V2000
   12.1636    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1636    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    8.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   11.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1014    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9277    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9277    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7641   12.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   12.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2971    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7297    2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  2  0  0  0  0
 11  4  1  0  0  0  0
 23  5  1  0  0  0  0
  5  8  1  0  0  0  0
 15  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
 25 10  1  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 21 13  2  0  0  0  0
 14 20  1  0  0  0  0
 27 14  1  0  0  0  0
 29 14  1  0  0  0  0
 22 16  2  0  0  0  0
 28 16  1  0  0  0  0
 26 19  1  0  0  0  0
 20 24  1  0  0  0  0
 31 20  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 33 25  1  0  0  0  0
 27 30  1  0  0  0  0
 32 28  1  0  0  0  0
 30 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,325)
5175

>  <Formula> (2,325)
C25H36N6O4S

>  <MolWeight> (2,325)
516.65614

>  <Cat> (2,325)
S6433

>  <Name> (2,325)
Udenafil

>  <Synonyms> (2,325)
N/A

>  <Target> (2,325)
PDE

>  <Form> (2,325)
Free Base

>  <CAS> (2,325)
268203-93-6

>  <URL> (2,325)
http://www.selleck.cn/products/udenafil.html

$$$$

csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8413    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,326)
5177

>  <Formula> (2,326)
C17H19N3O2S

>  <MolWeight> (2,326)
329.41666

>  <Cat> (2,326)
S6438

>  <Name> (2,326)
Ufiprazole

>  <Synonyms> (2,326)
Omeprazole sulfide

>  <Target> (2,326)
Proton Pump

>  <Form> (2,326)
Free Base

>  <CAS> (2,326)
73590-85-9

>  <URL> (2,326)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/04192409502D

 28 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16  1  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  2  0  0  0  0
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  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,327)
5182

>  <Formula> (2,327)
C18H12CrN3O6

>  <MolWeight> (2,327)
418.30048

>  <Cat> (2,327)
S6443

>  <Name> (2,327)
Chromium picolinate

>  <Synonyms> (2,327)
N/A

>  <Target> (2,327)
IGF-1R

>  <Form> (2,327)
Free Base

>  <CAS> (2,327)
14639-25-9

>  <URL> (2,327)
http://www.selleck.cn/products/chromium-picolinate.html

$$$$

csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,328)
5191

>  <Formula> (2,328)
C19H18O9

>  <MolWeight> (2,328)
390.34082

>  <Cat> (2,328)
S6453

>  <Name> (2,328)
Bicyclol

>  <Synonyms> (2,328)
SY-801

>  <Target> (2,328)
HBV

>  <Form> (2,328)
Free Base

>  <CAS> (2,328)
118159-48-1

>  <URL> (2,328)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/04192409502D

 24 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,329)
5192

>  <Formula> (2,329)
C22H32O2

>  <MolWeight> (2,329)
328.48828

>  <Cat> (2,329)
S6454

>  <Name> (2,329)
Docosahexaenoic Acid

>  <Synonyms> (2,329)
DHA, Cervonic acid, Doconexent

>  <Target> (2,329)
Others

>  <Form> (2,329)
Free Base

>  <CAS> (2,329)
6217-54-5

>  <URL> (2,329)
http://www.selleck.cn/products/docosahexaenoic-acid.html

$$$$

csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,330)
5194

>  <Formula> (2,330)
C30H46O4

>  <MolWeight> (2,330)
470.68384

>  <Cat> (2,330)
S6456

>  <Name> (2,330)
Glycyrrhetinic acid

>  <Synonyms> (2,330)
N/A

>  <Target> (2,330)
Others

>  <Form> (2,330)
Free Base

>  <CAS> (2,330)
1449-05-4

>  <URL> (2,330)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

csChFnd80/04192409502D

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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,331)
5196

>  <Formula> (2,331)
C10H13N3O5S

>  <MolWeight> (2,331)
287.29232

>  <Cat> (2,331)
S6459

>  <Name> (2,331)
Nifurtimox

>  <Synonyms> (2,331)
BAY-2502

>  <Target> (2,331)
Anti-infection

>  <Form> (2,331)
Free Base

>  <CAS> (2,331)
23256-30-6

>  <URL> (2,331)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
   11.5471    3.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9471    3.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471    4.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6471    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1471    3.5125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,332)
5199

>  <Formula> (2,332)
C12H15N3O5S

>  <MolWeight> (2,332)
313.3296

>  <Cat> (2,332)
S6462

>  <Name> (2,332)
Amezinium (methylsulfate)

>  <Synonyms> (2,332)
N/A

>  <Target> (2,332)
MAO

>  <Form> (2,332)
methylsulfate

>  <CAS> (2,332)
30578-37-1

>  <URL> (2,332)
http://www.selleck.cn/products/amezinium.html

$$$$

csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.9221    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    4.9079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6432    6.8698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1345    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    4.6170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7121    3.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    5.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    8.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1345    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    3.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    9.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9843    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6216    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    5.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    4.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 33  1  1  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 15  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,333)
5203

>  <Formula> (2,333)
C24H34N2O5

>  <MolWeight> (2,333)
430.53716

>  <Cat> (2,333)
S6468

>  <Name> (2,333)
Trandolapril

>  <Synonyms> (2,333)
RU44570

>  <Target> (2,333)
ACE,RAAS

>  <Form> (2,333)
Free Base

>  <CAS> (2,333)
87679-37-6

>  <URL> (2,333)
http://www.selleck.cn/products/trandolapril.html

$$$$

csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0597    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    5.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    5.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    6.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    6.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170    5.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0813    3.9360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,334)
5207

>  <Formula> (2,334)
C17H21ClN2O2S

>  <MolWeight> (2,334)
352.87884

>  <Cat> (2,334)
S6472

>  <Name> (2,334)
Tinoridine hydrochloride

>  <Synonyms> (2,334)
Y-3642 HCl

>  <Target> (2,334)
Immunology & Inflammation related

>  <Form> (2,334)
hydrochloride

>  <CAS> (2,334)
25913-34-2

>  <URL> (2,334)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,335)
5209

>  <Formula> (2,335)
C20H30O2

>  <MolWeight> (2,335)
302.451

>  <Cat> (2,335)
S6476

>  <Name> (2,335)
Eicosapentaenoic Acid

>  <Target> (2,335)
Immunology & Inflammation related

>  <Form> (2,335)
Free Base

>  <CAS> (2,335)
10417-94-4

>  <URL> (2,335)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,336)
5211

>  <Formula> (2,336)
C9H10O4

>  <MolWeight> (2,336)
182.1733

>  <Cat> (2,336)
S6479

>  <Name> (2,336)
Isohomovanillic acid

>  <Synonyms> (2,336)
N/A

>  <Target> (2,336)
Others

>  <Form> (2,336)
Free Base

>  <CAS> (2,336)
1131-94-8

>  <URL> (2,336)
http://www.selleck.cn/products/isohomovanillic-acid.html

$$$$

csChFnd80/04192409502D

 50 52  0  0  0  0  0  0  0  0999 V2000
    6.0084    4.4790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6962    4.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    5.3386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4970    3.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2975    4.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
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 35 38  1  6  0  0  0
 36 39  1  1  0  0  0
 36 37  1  0  0  0  0
 37 40  1  6  0  0  0
 39 41  2  0  0  0  0
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 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (2,337)
5212

>  <Formula> (2,337)
C21H26N7Na2O17P3

>  <MolWeight> (2,337)
787.368663

>  <Cat> (2,337)
S6480

>  <Name> (2,337)
Triphosphopyridine nucleotide disodium salt

>  <Synonyms> (2,337)
NADP disodium salt

>  <Target> (2,337)
Others

>  <Form> (2,337)
disodium salt

>  <CAS> (2,337)
24292-60-2

>  <URL> (2,337)
http://www.selleck.cn/products/triphosphopyridine-nucleotide-disodium-salt.html

$$$$

csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,338)
5213

>  <Formula> (2,338)
C24H38O3

>  <MolWeight> (2,338)
374.55672

>  <Cat> (2,338)
S6481

>  <Name> (2,338)
3beta-hydroxy-delta5-cholenic acid

>  <Synonyms> (2,338)
N/A

>  <Target> (2,338)
Others

>  <Form> (2,338)
Free Base

>  <CAS> (2,338)
5255-17-4

>  <URL> (2,338)
http://www.selleck.cn/products/3beta-hydroxy-delta5-cholenic-acid.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,339)
5215

>  <Formula> (2,339)
C2H8NO4P

>  <MolWeight> (2,339)
141.062981

>  <Cat> (2,339)
S6483

>  <Name> (2,339)
O-Phosphoethanolamine

>  <Synonyms> (2,339)
N/A

>  <Target> (2,339)
Others

>  <Form> (2,339)
Free Base

>  <CAS> (2,339)
1071-23-4

>  <URL> (2,339)
http://www.selleck.cn/products/o-phosphoethanolamine.html

$$$$

csChFnd80/04192409502D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.0497    6.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0994    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0994    9.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  7  1  0  0  0  0
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 10 25  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 26 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,340)
5218

>  <Formula> (2,340)
C31H32BrNO4S2

>  <MolWeight> (2,340)
626.62408

>  <Cat> (2,340)
S7934

>  <Name> (2,340)
SR9243

>  <Synonyms> (2,340)
N/A

>  <Target> (2,340)
Liver X Receptor

>  <Form> (2,340)
Free Base

>  <CAS> (2,340)
1613028-81-1

>  <URL> (2,340)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/04192409502D

 50 56  0  0  0  0  0  0  0  0999 V2000
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   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,344)
5230

>  <Formula> (2,344)
C22H16F4N4OS

>  <MolWeight> (2,344)
460.4472528

>  <Cat> (2,344)
S8793

>  <Name> (2,344)
ULK-101

>  <Synonyms> (2,344)
N/A

>  <Target> (2,344)
Autophagy,ULK

>  <Form> (2,344)
Free Base

>  <CAS> (2,344)
2443816-45-1

>  <URL> (2,344)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,345)
6467

>  <Formula> (2,345)
C18H16O3

>  <MolWeight> (2,345)
280.31784

>  <Cat> (2,345)
S2188

>  <Name> (2,345)
Phenprocoumon

>  <Synonyms> (2,345)
Marcoumar, Marcumar and Falithrom,Ro 1-4849

>  <Target> (2,345)
5-alpha Reductase

>  <Form> (2,345)
free base

>  <CAS> (2,345)
435-97-2,53621-47-9 (sodium salt)

>  <URL> (2,345)
http://www.selleck.cn/products/Phenprocoumon(Marcumar).html

$$$$

csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,346)
6477

>  <Formula> (2,346)
C12H12O2

>  <MolWeight> (2,346)
188.22248

>  <Cat> (2,346)
S6493

>  <Name> (2,346)
n-Butylidenephthalide

>  <Synonyms> (2,346)
(Z)-Butylidenephthalide, 3-Butylidenephthalide, Butylidenephthalide

>  <Target> (2,346)
Others

>  <Form> (2,346)
free base

>  <CAS> (2,346)
551-08-6

>  <URL> (2,346)
http://www.selleck.cn/products/n-butylidenephthalide.html

$$$$

csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 26 27  2  0  0  0  0
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M  END
>  <Mol_ID> (2,347)
6480

>  <Formula> (2,347)
C24H38N2O4

>  <MolWeight> (2,347)
418.56952

>  <Cat> (2,347)
S6496

>  <Name> (2,347)
Genz-123346 free base

>  <Synonyms> (2,347)
N/A

>  <Target> (2,347)
Prostaglandin Receptor

>  <Form> (2,347)
free base

>  <CAS> (2,347)
491833-30-8

>  <URL> (2,347)
http://www.selleck.cn/products/genz-123346-free-base.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,348)
6486

>  <Formula> (2,348)
C22H19ClN2O6S

>  <MolWeight> (2,348)
474.91406

>  <Cat> (2,348)
S6503

>  <Name> (2,348)
LX2343

>  <Synonyms> (2,348)
N/A

>  <Target> (2,348)
BACE

>  <Form> (2,348)
free base

>  <CAS> (2,348)
333745-53-2

>  <URL> (2,348)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,349)
6488

>  <Formula> (2,349)
C16H15N3O2

>  <MolWeight> (2,349)
281.3092

>  <Cat> (2,349)
S6506

>  <Name> (2,349)
Compound 401

>  <Synonyms> (2,349)
N/A

>  <Target> (2,349)
DNA-PK,mTOR

>  <Form> (2,349)
free base

>  <CAS> (2,349)
168425-64-7

>  <URL> (2,349)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/04192409502D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.9492    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
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  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
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 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 21 23  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 29 30  1  0  0  0  0
 26 29  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,350)
6490

>  <Formula> (2,350)
C24H26N4O3S

>  <MolWeight> (2,350)
450.55324

>  <Cat> (2,350)
S6508

>  <Name> (2,350)
Mitapivat

>  <Synonyms> (2,350)
AG-348

>  <Target> (2,350)
PKM

>  <Form> (2,350)
free base

>  <CAS> (2,350)
1260075-17-9

>  <URL> (2,350)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
   10.0012    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0012    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  5 11  2  0  0  0  0
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  8 14  2  0  0  0  0
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 10 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,351)
6492

>  <Formula> (2,351)
C14H19Cl2N3O2S

>  <MolWeight> (2,351)
364.29056

>  <Cat> (2,351)
S6510

>  <Name> (2,351)
Iso-H7 dihydrochloride

>  <Synonyms> (2,351)
N/A

>  <Target> (2,351)
Phosphorylase

>  <Form> (2,351)
dihydrochloride

>  <CAS> (2,351)
140663-38-3

>  <URL> (2,351)
http://www.selleck.cn/products/iso-h7-dihydrochloride.html

$$$$

csChFnd80/04192409502D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 24 25  2  0  0  0  0
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 21 24  1  0  0  0  0
 17 18  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 12 30  1  0  0  0  0
 14 34  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,352)
6496

>  <Formula> (2,352)
C21H28N8O3S2

>  <MolWeight> (2,352)
504.62882

>  <Cat> (2,352)
S6516

>  <Name> (2,352)
GNE-477

>  <Synonyms> (2,352)
N/A

>  <Target> (2,352)
mTOR,PI3K

>  <Form> (2,352)
free base

>  <CAS> (2,352)
1032754-81-6

>  <URL> (2,352)
http://www.selleck.cn/products/gne-477.html

$$$$

csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
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1454585-06-8

>  <URL> (2,357)
http://www.selleck.cn/products/sr-3029.html

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565460-15-3

>  <URL> (2,358)
http://www.selleck.cn/products/urb602.html

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ML355

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N/A

>  <Target> (2,359)
Lipoxygenase

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free base

>  <CAS> (2,359)
1532593-30-8

>  <URL> (2,359)
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PI4K

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1513879-21-4

>  <URL> (2,360)
http://www.selleck.cn/products/bqr695.html

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M  END
>  <Mol_ID> (2,362)
6530

>  <Formula> (2,362)
C13H12FN5

>  <MolWeight> (2,362)
257.2662832

>  <Cat> (2,362)
S6576

>  <Name> (2,362)
BW-A78U

>  <Synonyms> (2,362)
N/A

>  <Target> (2,362)
PDE

>  <Form> (2,362)
free base

>  <CAS> (2,362)
101155-02-6

>  <URL> (2,362)
http://www.selleck.cn/products/bw-a78u.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,363)
6532

>  <Formula> (2,363)
C16H16F3N5

>  <MolWeight> (2,363)
335.3269496

>  <Cat> (2,363)
S6578

>  <Name> (2,363)
Longdaysin

>  <Synonyms> (2,363)
N/A

>  <Target> (2,363)
Casein Kinase

>  <Form> (2,363)
free base

>  <CAS> (2,363)
1353867-91-0

>  <URL> (2,363)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,364)
6536

>  <Formula> (2,364)
C25H36O6

>  <MolWeight> (2,364)
432.54974

>  <Cat> (2,364)
S6590

>  <Name> (2,364)
Hydrocortisone butyrate

>  <Synonyms> (2,364)
N/A

>  <Target> (2,364)
Others

>  <Form> (2,364)
free base

>  <CAS> (2,364)
13609-67-1

>  <URL> (2,364)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,365)
6538

>  <Formula> (2,365)
C15H14O3

>  <MolWeight> (2,365)
242.26986

>  <Cat> (2,365)
S6601

>  <Name> (2,365)
(¡À)-Equol

>  <Synonyms> (2,365)
N/A

>  <Target> (2,365)
Estrogen/progestogen Receptor

>  <Form> (2,365)
free base

>  <CAS> (2,365)
94105-90-5

>  <URL> (2,365)
https://www.selleckchem.com/products/equol-1.html

$$$$

csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,366)
6539

>  <Formula> (2,366)
C15H12ClNO

>  <MolWeight> (2,366)
257.71488

>  <Cat> (2,366)
S6605

>  <Name> (2,366)
AR7

>  <Synonyms> (2,366)
N/A

>  <Target> (2,366)
Retinoid Receptor

>  <Form> (2,366)
free base

>  <CAS> (2,366)
80306-38-3

>  <URL> (2,366)
http://www.selleck.cn/products/ar7.html

$$$$

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M  END
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6540

>  <Formula> (2,367)
C23H24ClN3O2

>  <MolWeight> (2,367)
409.90856

>  <Cat> (2,367)
S6608

>  <Name> (2,367)
AL082D06

>  <Synonyms> (2,367)
N/A

>  <Target> (2,367)
Glucocorticoid Receptor

>  <Form> (2,367)
free base

>  <CAS> (2,367)
256925-03-8

>  <URL> (2,367)
http://www.selleck.cn/products/al082D06.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,368)
6541

>  <Formula> (2,368)
C24H23N3O5

>  <MolWeight> (2,368)
433.45652

>  <Cat> (2,368)
S6609

>  <Name> (2,368)
JZL195

>  <Synonyms> (2,368)
N/A

>  <Target> (2,368)
FAAH,Lipase

>  <Form> (2,368)
free base

>  <CAS> (2,368)
1210004-12-8

>  <URL> (2,368)
http://www.selleck.cn/products/jzl195.html

$$$$

csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,369)
6542

>  <Formula> (2,369)
C25H35NO5S

>  <MolWeight> (2,369)
461.6141

>  <Cat> (2,369)
S6610

>  <Name> (2,369)
GSK2981278

>  <Synonyms> (2,369)
N/A

>  <Target> (2,369)
ROR

>  <Form> (2,369)
free base

>  <CAS> (2,369)
1474110-21-8

>  <URL> (2,369)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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6543

>  <Formula> (2,370)
C14H16ClN3O4S2

>  <MolWeight> (2,370)
389.87754

>  <Cat> (2,370)
S6611

>  <Name> (2,370)
Cyclothiazide

>  <Synonyms> (2,370)
N/A

>  <Target> (2,370)
GABA Receptor

>  <Form> (2,370)
free base

>  <CAS> (2,370)
2259-96-3

>  <URL> (2,370)
http://www.selleck.cn/products/cyclothiazide.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,371)
6545

>  <Formula> (2,371)
C9H10O5

>  <MolWeight> (2,371)
198.1727

>  <Cat> (2,371)
S6613

>  <Name> (2,371)
Vanillylmandelic acid

>  <Synonyms> (2,371)
VMA

>  <Target> (2,371)
Others

>  <Form> (2,371)
free base

>  <CAS> (2,371)
55-10-7

>  <URL> (2,371)
http://www.selleck.cn/products/vanillylmandelic-acid.html

$$$$

csChFnd80/04192409502D

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   11.9468    6.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,372)
6546

>  <Formula> (2,372)
C17H26N4O3S2

>  <MolWeight> (2,372)
398.54334

>  <Cat> (2,372)
S6614

>  <Name> (2,372)
Fursultiamine

>  <Synonyms> (2,372)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (2,372)
Vitamin

>  <Form> (2,372)
free base

>  <CAS> (2,372)
804-30-8

>  <URL> (2,372)
http://www.selleck.cn/products/fursultiamine.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,373)
6553

>  <Formula> (2,373)
C34H38N2O4

>  <MolWeight> (2,373)
538.67652

>  <Cat> (2,373)
S8818

>  <Name> (2,373)
V-9302

>  <Synonyms> (2,373)
N/A

>  <Target> (2,373)
Amino acid transporter

>  <Form> (2,373)
free base

>  <CAS> (2,373)
1855871-76-9

>  <URL> (2,373)
http://www.selleck.cn/products/v-9302.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,374)
6554

>  <Formula> (2,374)
C25H28N4O2S

>  <MolWeight> (2,374)
448.58042

>  <Cat> (2,374)
S8826

>  <Name> (2,374)
BAY-293

>  <Synonyms> (2,374)
N/A

>  <Target> (2,374)
Ras

>  <Form> (2,374)
free base

>  <CAS> (2,374)
2244904-70-7

>  <URL> (2,374)
http://www.selleck.cn/products/bay-293.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,375)
6555

>  <Formula> (2,375)
C20H17ClFN3O3

>  <MolWeight> (2,375)
401.8186832

>  <Cat> (2,375)
S8842

>  <Name> (2,375)
BAY-218

>  <Synonyms> (2,375)
N/A

>  <Target> (2,375)
AhR

>  <Form> (2,375)
free base

>  <CAS> (2,375)
2162982-11-6

>  <URL> (2,375)
http://www.selleck.cn/products/bay-218.html

$$$$

csChFnd80/04192409502D

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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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  3 17  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,376)
6558

>  <Formula> (2,376)
C21H31N5O2

>  <MolWeight> (2,376)
385.50314

>  <Cat> (2,376)
S8864

>  <Name> (2,376)
ZT-12-037-01

>  <Synonyms> (2,376)
N/A

>  <Target> (2,376)
Serine/threonin kinase

>  <Form> (2,376)
free base

>  <CAS> (2,376)
2328073-61-4

>  <URL> (2,376)
http://www.selleck.cn/products/zt-12-037-01.html

$$$$

csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  7 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,377)
6564

>  <Formula> (2,377)
C22H25NO3

>  <MolWeight> (2,377)
351.4388

>  <Cat> (2,377)
S2933

>  <Name> (2,377)
AM580

>  <Synonyms> (2,377)
N/A

>  <Target> (2,377)
Retinoid Receptor

>  <Form> (2,377)
Free Base

>  <CAS> (2,377)
102121-60-8

>  <URL> (2,377)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/04192409502D

 58 60  0  0  0  0  0  0  0  0999 V2000
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 48 52  1  1  0  0  0
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 53 54  2  0  0  0  0
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 56 57  1  0  0  0  0
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M  END
>  <Mol_ID> (2,378)
6566

>  <Formula> (2,378)
C42H69NO15

>  <MolWeight> (2,378)
827.99496

>  <Cat> (2,378)
S4421

>  <Name> (2,378)
Josamycin

>  <Synonyms> (2,378)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (2,378)
Antibiotics

>  <Form> (2,378)
Free Base

>  <CAS> (2,378)
16846-24-5

>  <URL> (2,378)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,379)
6568

>  <Formula> (2,379)
C21H24F3N3S

>  <MolWeight> (2,379)
407.4955696

>  <Cat> (2,379)
S5856

>  <Name> (2,379)
Trifluoperazine

>  <Synonyms> (2,379)
NSC-17474, RP-7623, SKF-5019

>  <Target> (2,379)
Dopamine Receptor

>  <Form> (2,379)
Free Base

>  <CAS> (2,379)
117-89-5

>  <URL> (2,379)
http://www.selleck.cn/products/trifluoperazine.html

$$$$

csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
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C10H16O

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S5934

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(-)-Fenchone

>  <Synonyms> (2,380)
N/A

>  <Target> (2,380)
Others

>  <Form> (2,380)
Free Base

>  <CAS> (2,380)
7787-20-4

>  <URL> (2,380)
http://www.selleck.cn/products/fenchone.html

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csChFnd80/04192409502D

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>  <MolWeight> (2,381)
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>  <Cat> (2,381)
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HIF

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>  <CAS> (2,381)
1000025-07-9

>  <URL> (2,381)
http://www.selleck.cn/products/vadadustat.html

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csChFnd80/04192409502D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,382)
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>  <MolWeight> (2,382)
283.58026

>  <Cat> (2,382)
S6560

>  <Name> (2,382)
PDM2

>  <Synonyms> (2,382)
N/A

>  <Target> (2,382)
AhR

>  <Form> (2,382)
Free Base

>  <CAS> (2,382)
688348-25-6

>  <URL> (2,382)
http://www.selleck.cn/products/pdm2.html

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csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
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6582

>  <Formula> (2,383)
C12H10O4

>  <MolWeight> (2,383)
218.2054

>  <Cat> (2,383)
S6563

>  <Name> (2,383)
DMNQ

>  <Synonyms> (2,383)
N/A

>  <Target> (2,383)
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>  <Form> (2,383)
Free Base

>  <CAS> (2,383)
6956-96-3

>  <URL> (2,383)
http://www.selleck.cn/products/dmnq.html

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csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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6583

>  <Formula> (2,384)
C18H17ClF3N3O3

>  <MolWeight> (2,384)
415.7940896

>  <Cat> (2,384)
S6564

>  <Name> (2,384)
ML348

>  <Synonyms> (2,384)
GNF-Pf-1127

>  <Target> (2,384)
Phospholipase (e.g. PLA)

>  <Form> (2,384)
Free Base

>  <CAS> (2,384)
899713-86-1

>  <URL> (2,384)
http://www.selleck.cn/products/ml348.html

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csChFnd80/04192409502D

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272.25608

>  <Cat> (2,385)
S6568

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N/A

>  <Target> (2,385)
HSP (HSP90)

>  <Form> (2,385)
Free Base

>  <CAS> (2,385)
100872-83-1

>  <URL> (2,385)
http://www.selleck.cn/products/ml346.html

$$$$

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    4.6406    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.9706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.7706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,386)
6589

>  <Formula> (2,386)
C9H11Cl3N4

>  <MolWeight> (2,386)
281.56944

>  <Cat> (2,386)
S6583

>  <Name> (2,386)
Apraclonidine HCl

>  <Synonyms> (2,386)
Iopidine HCl,ALO 2145

>  <Target> (2,386)
Adrenergic Receptor

>  <Form> (2,386)
Hydrochloride

>  <CAS> (2,386)
73218-79-8

>  <URL> (2,386)
http://www.selleck.cn/products/apraclonidine-hcl.html

$$$$

csChFnd80/04192409502D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.0719    3.5515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2955    4.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8680    4.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0719    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    5.6464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6657    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8680    5.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9081    1.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6323    6.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0587    6.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8047    8.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252   10.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1324    9.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4359    8.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7162    7.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4444    9.8460    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8570    2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    7.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6604    9.8323    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  1  0  0  0
  8 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  6  0  0  0
 10 12  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,387)
6591

>  <Formula> (2,387)
C26H33NaO8

>  <MolWeight> (2,387)
496.52519

>  <Cat> (2,387)
S6593

>  <Name> (2,387)
Methylprednisolone sodium succinate

>  <Synonyms> (2,387)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (2,387)
Immunology & Inflammation related

>  <Form> (2,387)
Sodium succinate

>  <CAS> (2,387)
2375-03-3

>  <URL> (2,387)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4159    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    1.5255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1014    4.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8890    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    4.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8861    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6726    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3147    3.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1014    5.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    3.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,388)
6596

>  <Formula> (2,388)
C15H14BrNOS

>  <MolWeight> (2,388)
336.24676

>  <Cat> (2,388)
S6602

>  <Name> (2,388)
TB5

>  <Synonyms> (2,388)
N/A

>  <Target> (2,388)
MAO

>  <Form> (2,388)
Free Base

>  <CAS> (2,388)
948841-07-4

>  <URL> (2,388)
http://www.selleck.cn/products/tb5.html

$$$$

csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7562    1.2924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    3.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1791    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
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 13 18  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,389)
6597

>  <Formula> (2,389)
C14H11NO2S

>  <MolWeight> (2,389)
257.30764

>  <Cat> (2,389)
S6607

>  <Name> (2,389)
YL-109

>  <Synonyms> (2,389)
N/A

>  <Target> (2,389)
Others

>  <Form> (2,389)
Free Base

>  <CAS> (2,389)
36341-25-0

>  <URL> (2,389)
http://www.selleck.cn/products/yl-109.html

$$$$

csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1245    0.6974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   10.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   10.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    6.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    8.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9867    8.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1783    6.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2757    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9659    6.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    4.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3376    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  4 13  1  0  0  0  0
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  5 11  1  0  0  0  0
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  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 22  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  2  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 31  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 22  2  0  0  0  0
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 19 21  1  0  0  0  0
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 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,390)
6600

>  <Formula> (2,390)
C22H21BrCl2N6O

>  <MolWeight> (2,390)
536.25174

>  <Cat> (2,390)
S6619

>  <Name> (2,390)
ABT 702 dihydrochloride

>  <Synonyms> (2,390)
N/A

>  <Target> (2,390)
Adenosine Kinase

>  <Form> (2,390)
Dihydrochloride

>  <CAS> (2,390)
1188890-28-9

>  <URL> (2,390)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/04192409502D

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.2463    7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1362154-70-8

>  <URL> (2,393)
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39122-38-8

>  <URL> (2,397)
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Dyes

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>  <CAS> (2,398)
147366-41-4

>  <URL> (2,398)
http://www.selleck.cn/products/mkt-077.html

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>  <CAS> (2,399)
1456551-16-8

>  <URL> (2,399)
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1472624-85-3

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664993-53-7

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http://www.selleck.cn/products/jw55.html

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832714-46-2

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1126084-37-4

>  <URL> (2,408)
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N/A

>  <Target> (2,409)
Others

>  <Form> (2,409)
Free Base

>  <CAS> (2,409)
38136-70-8

>  <URL> (2,409)
http://www.selleck.cn/products/brevianamide-f.html

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csChFnd80/04192409502D

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6655

>  <Formula> (2,410)
C24H20N2O3

>  <MolWeight> (2,410)
384.4272

>  <Cat> (2,410)
S6752

>  <Name> (2,410)
Y16

>  <Synonyms> (2,410)
N/A

>  <Target> (2,410)
Rho

>  <Form> (2,410)
Free Base

>  <CAS> (2,410)
429653-73-6

>  <URL> (2,410)
http://www.selleck.cn/products/y16.html

$$$$

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6656

>  <Formula> (2,411)
C30H35N3O3

>  <MolWeight> (2,411)
485.6172

>  <Cat> (2,411)
S6753

>  <Name> (2,411)
CP 640186

>  <Synonyms> (2,411)
N/A

>  <Target> (2,411)
Acetyl-CoA carboxylase

>  <Form> (2,411)
Free Base

>  <CAS> (2,411)
591778-68-6

>  <URL> (2,411)
http://www.selleck.cn/products/cp-640186.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,412)
6660

>  <Formula> (2,412)
C25H26N8O

>  <MolWeight> (2,412)
454.52694

>  <Cat> (2,412)
S7716

>  <Name> (2,412)
Pimitespib (TAS-116)

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
HSP (HSP90)

>  <Form> (2,412)
Free Base

>  <CAS> (2,412)
1260533-36-5

>  <URL> (2,412)
http://www.selleck.cn/products/tas-116.html

$$$$

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150080-09-4

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http://www.selleck.cn/products/talabostat.html

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N/A

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PP2A

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1809427-19-7

>  <URL> (2,414)
http://www.selleck.cn/products/dt-061-smap.html

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2101315-36-8

>  <URL> (2,415)
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>  <URL> (2,416)
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>  <Formula> (2,417)
C18H20N8O2

>  <MolWeight> (2,417)
380.4038

>  <Cat> (2,417)
S8843

>  <Name> (2,417)
AZD7648

>  <Synonyms> (2,417)
N/A

>  <Target> (2,417)
DNA-PK

>  <Form> (2,417)
Free Base

>  <CAS> (2,417)
2230820-11-6

>  <URL> (2,417)
http://www.selleck.cn/products/azd7648.html

$$$$

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>  <Formula> (2,418)
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>  <MolWeight> (2,418)
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>  <Cat> (2,418)
S8847

>  <Name> (2,418)
Orludodstat (BAY 2402234)

>  <Synonyms> (2,418)
N/A

>  <Target> (2,418)
Dehydrogenase

>  <Form> (2,418)
Free Base

>  <CAS> (2,418)
2225819-06-5

>  <URL> (2,418)
http://www.selleck.cn/products/bay-2402234.html

$$$$

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6672

>  <Formula> (2,419)
C23H16ClFN6OS

>  <MolWeight> (2,419)
478.9291432

>  <Cat> (2,419)
S8853

>  <Name> (2,419)
Belvarafenib (HM95573)

>  <Synonyms> (2,419)
GDC5573, RG6185

>  <Target> (2,419)
Raf

>  <Form> (2,419)
Free Base

>  <CAS> (2,419)
1446113-23-0

>  <URL> (2,419)
http://www.selleck.cn/products/belvarafenib.html

$$$$

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M  END
>  <Mol_ID> (2,420)
6678

>  <Formula> (2,420)
C35H35ClN6O5

>  <MolWeight> (2,420)
655.1426

>  <Cat> (2,420)
S8877

>  <Name> (2,420)
Imidazole ketone erastin (PUN30119)

>  <Synonyms> (2,420)
IKE

>  <Target> (2,420)
Ferroptosis

>  <Form> (2,420)
Free Base

>  <CAS> (2,420)
1801530-11-9

>  <URL> (2,420)
http://www.selleck.cn/products/imidazole-ketone-erastin.html

$$$$

csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,421)
6679

>  <Formula> (2,421)
C20H14ClF2NO5S

>  <MolWeight> (2,421)
453.8436664

>  <Cat> (2,421)
S8878

>  <Name> (2,421)
NDI-091143

>  <Synonyms> (2,421)
N/A

>  <Target> (2,421)
ATP-citrate lyase

>  <Form> (2,421)
Free Base

>  <CAS> (2,421)
2375840-87-0

>  <URL> (2,421)
http://www.selleck.cn/products/ndi-091143.html

$$$$

csChFnd80/04192409502D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,422)
6684

>  <Formula> (2,422)
C32H37NO8

>  <MolWeight> (2,422)
563.63808

>  <Cat> (2,422)
S9520

>  <Name> (2,422)
Lasofoxifene Tartrate

>  <Synonyms> (2,422)
N/A

>  <Target> (2,422)
Estrogen/progestogen Receptor

>  <Form> (2,422)
Free Base

>  <CAS> (2,422)
190791-29-8

>  <URL> (2,422)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

csChFnd80/04192409502D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,423)
6685

>  <Formula> (2,423)
C22H23F3N4

>  <MolWeight> (2,423)
400.4400296

>  <Cat> (2,423)
S6618

>  <Name> (2,423)
JNJ-42153605

>  <Synonyms> (2,423)
N/A

>  <Target> (2,423)
GluR

>  <Form> (2,423)
Free Base

>  <CAS> (2,423)
1254977-87-1

>  <URL> (2,423)
http://www.selleck.cn/products/jnj-42153605.html

$$$$

csChFnd80/04192409502D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  9 24  2  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,424)
6689

>  <Formula> (2,424)
C22H17N3O2

>  <MolWeight> (2,424)
355.38928

>  <Cat> (2,424)
S6606

>  <Name> (2,424)
CDD3505

>  <Synonyms> (2,424)
N/A

>  <Target> (2,424)
P450 (e.g. CYP17)

>  <Form> (2,424)
Free Base

>  <CAS> (2,424)
173865-33-3

>  <URL> (2,424)
http://www.selleck.cn/products/cdd3505.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/04192409502D

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.8982    4.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6825    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9030    5.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    4.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4799    5.6056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4685    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    6.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    8.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    4.1935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5328    3.4817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3219    5.5891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7502    4.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    6.2817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1095    6.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570    5.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7446    1.3821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3197    1.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    7.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    6.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0222    1.4031    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.2955    5.5756    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5067    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    0.1635    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
 26 28  1  0  0  0  0
  4 29  1  1  0  0  0
A   30
n
M  END
>  <Mol_ID> (2,425)
6692

>  <Formula> (2,425)
C14H20NNaO11R

>  <MolWeight> (2,425)
401.29847

>  <Cat> (2,425)
S5650

>  <Name> (2,425)
Sodium Hyaluronate

>  <Target> (2,425)
Others

>  <Form> (2,425)
free base

>  <CAS> (2,425)
9067-32-7

>  <URL> (2,425)
https://www.selleckchem.com/products/sodium-hyaluronate.html

$$$$

csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3996    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (2,426)
6694

>  <Formula> (2,426)
C18H37NO2

>  <MolWeight> (2,426)
299.49188

>  <Cat> (2,426)
S2210

>  <Name> (2,426)
Sphingosine

>  <Synonyms> (2,426)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (2,426)
Others

>  <Form> (2,426)
Free Base

>  <CAS> (2,426)
123-78-4

>  <URL> (2,426)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0042    7.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    8.1663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    7.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813    6.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    7.8914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    3.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052   10.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    9.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    9.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   10.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   11.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   11.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    3.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467    0.7425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
  8 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
 21 25  1  0  0  0  0
 17 18  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,427)
6697

>  <Formula> (2,427)
C17H18ClN5O2

>  <MolWeight> (2,427)
359.81012

>  <Cat> (2,427)
S2249

>  <Name> (2,427)
PF 4800567

>  <Synonyms> (2,427)
N/A

>  <Target> (2,427)
Casein Kinase

>  <Form> (2,427)
Free Base

>  <CAS> (2,427)
1188296-52-7

>  <URL> (2,427)
http://www.selleck.cn/products/pf-4800567.html

$$$$

csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2753    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    2.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    2.1004    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,428)
6698

>  <Formula> (2,428)
C12H10O7V

>  <MolWeight> (2,428)
317.1451

>  <Cat> (2,428)
S2255

>  <Name> (2,428)
BMOV

>  <Synonyms> (2,428)
Bis maltolato oxovanadium,Bis(maltolato)oxovanadium (IV),bis maltolato oxo vanadium

>  <Target> (2,428)
Others

>  <Form> (2,428)
Free Base

>  <CAS> (2,428)
38213-69-3

>  <URL> (2,428)
http://www.selleck.cn/products/bmov.html

$$$$

csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.8543    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0698    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0644    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    2.1019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2914    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914    4.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4948    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    2.8019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2845    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9154    4.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2142    3.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8217    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474    5.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    5.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    0.8885    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  6  0  0  0
 13 17  1  1  0  0  0
 12 18  1  1  0  0  0
 11  6  1  6  0  0  0
M  END
>  <Mol_ID> (2,429)
6699

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C11H15ClN2O5

>  <MolWeight> (2,429)
290.7002

>  <Cat> (2,429)
S2935

>  <Name> (2,429)
Nicotinamide Riboside Chloride

>  <Synonyms> (2,429)
N/A

>  <Target> (2,429)
Sirtuin

>  <Form> (2,429)
Chloride

>  <CAS> (2,429)
23111-00-4

>  <URL> (2,429)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

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csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,430)
6705

>  <Formula> (2,430)
C19H14F2N4O2

>  <MolWeight> (2,430)
368.3368664

>  <Cat> (2,430)
S6650

>  <Name> (2,430)
EN6

>  <Synonyms> (2,430)
N/A

>  <Target> (2,430)
Autophagy

>  <Form> (2,430)
Free Base

>  <CAS> (2,430)
1808714-73-9

>  <URL> (2,430)
http://www.selleck.cn/products/en6.html

$$$$

csChFnd80/04192409502D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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 15  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,431)
6709

>  <Formula> (2,431)
C18H12N6OS

>  <MolWeight> (2,431)
360.39248

>  <Cat> (2,431)
S6656

>  <Name> (2,431)
VAS2870

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
NADPH-oxidase

>  <Form> (2,431)
Free Base

>  <CAS> (2,431)
722456-31-7

>  <URL> (2,431)
http://www.selleck.cn/products/vas2870.html

$$$$

csChFnd80/04192409502D

 42 46  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,432)
6716

>  <Formula> (2,432)
C32H40N4O5S

>  <MolWeight> (2,432)
592.7488

>  <Cat> (2,432)
S6665

>  <Name> (2,432)
Sparsentan (PS-433540, RE-021)

>  <Synonyms> (2,432)
DARA

>  <Target> (2,432)
Angiotensin Receptor,Endothelin Receptor

>  <Form> (2,432)
Free Base

>  <CAS> (2,432)
254740-64-2

>  <URL> (2,432)
http://www.selleck.cn/products/sparsentan.html

$$$$

csChFnd80/04192409502D

 30 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,433)
6717

>  <Formula> (2,433)
C22H20FN3O4

>  <MolWeight> (2,433)
409.4103032

>  <Cat> (2,433)
S6666

>  <Name> (2,433)
FT113

>  <Synonyms> (2,433)
N/A

>  <Target> (2,433)
Fatty Acid Synthase

>  <Form> (2,433)
Free Base

>  <CAS> (2,433)
1630808-89-7

>  <URL> (2,433)
http://www.selleck.cn/products/ft113.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,434)
6720

>  <Formula> (2,434)
C11H14ClN3O5

>  <MolWeight> (2,434)
303.69896

>  <Cat> (2,434)
S6670

>  <Name> (2,434)
GPNA (L-¦Ã-Glutamyl-p-nitroanilide)

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
Amino acid transporter

>  <Form> (2,434)
Free Base

>  <CAS> (2,434)
67953-08-6

>  <URL> (2,434)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 14  7  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19  9  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
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 28 23  1  0  0  0  0
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 16 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,435)
6721

>  <Formula> (2,435)
C23H19ClF2N2O3

>  <MolWeight> (2,435)
444.8583664

>  <Cat> (2,435)
S6673

>  <Name> (2,435)
CCG-222740

>  <Synonyms> (2,435)
N/A

>  <Target> (2,435)
Actin,Rho

>  <Form> (2,435)
Free Base

>  <CAS> (2,435)
1922098-69-8

>  <URL> (2,435)
http://www.selleck.cn/products/ccg-222740.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  9 14  1  0  0  0  0
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 18 23  2  0  0  0  0
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M  END
>  <Mol_ID> (2,436)
6725

>  <Formula> (2,436)
C20H14ClN3O

>  <MolWeight> (2,436)
347.79766

>  <Cat> (2,436)
S6680

>  <Name> (2,436)
L-779450

>  <Synonyms> (2,436)
L-779,450

>  <Target> (2,436)
Raf

>  <Form> (2,436)
Free Base

>  <CAS> (2,436)
303727-31-3

>  <URL> (2,436)
http://www.selleck.cn/products/l-779450.html

$$$$

csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   15.5524    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9773    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1276    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
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 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,437)
6728

>  <Formula> (2,437)
C23H24N4O6

>  <MolWeight> (2,437)
452.45986

>  <Cat> (2,437)
S6689

>  <Name> (2,437)
Merimepodib

>  <Synonyms> (2,437)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (2,437)
Dehydrogenase,HCV

>  <Form> (2,437)
Free Base

>  <CAS> (2,437)
198821-22-6

>  <URL> (2,437)
http://www.selleck.cn/products/merimepodib.html

$$$$

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M  END
>  <Mol_ID> (2,438)
6729

>  <Formula> (2,438)
C19H32O4

>  <MolWeight> (2,438)
324.45498

>  <Cat> (2,438)
S6690

>  <Name> (2,438)
TOFA (5-(Tetradecyloxy)-2-furoic acid)

>  <Synonyms> (2,438)
RMI14514, MDL14514

>  <Target> (2,438)
Acetyl-CoA carboxylase

>  <Form> (2,438)
Free Base

>  <CAS> (2,438)
54857-86-2

>  <URL> (2,438)
http://www.selleck.cn/products/tofa-rmi14514.html

$$$$

csChFnd80/04192409502D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,439)
6731

>  <Formula> (2,439)
C23H21N5O

>  <MolWeight> (2,439)
383.44574

>  <Cat> (2,439)
S8500

>  <Name> (2,439)
BAY1125976

>  <Synonyms> (2,439)
N/A

>  <Target> (2,439)
Akt

>  <Form> (2,439)
Free Base

>  <CAS> (2,439)
1402608-02-9

>  <URL> (2,439)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/04192409502D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,440)
6734

>  <Formula> (2,440)
C28H31N3O8S

>  <MolWeight> (2,440)
569.62604

>  <Cat> (2,440)
S8893

>  <Name> (2,440)
Firsocostat (GS-0976)

>  <Synonyms> (2,440)
NDI-010976, ND-630

>  <Target> (2,440)
Acetyl-CoA carboxylase

>  <Form> (2,440)
Free Base

>  <CAS> (2,440)
1434635-54-7

>  <URL> (2,440)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/04192409502D

 59 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,441)
6740

>  <Formula> (2,441)
C42H72O13

>  <MolWeight> (2,441)
785.01328

>  <Cat> (2,441)
S9044

>  <Name> (2,441)
Ginsenoside F2

>  <Synonyms> (2,441)
N/A

>  <Target> (2,441)
Others

>  <Form> (2,441)
Free Base

>  <CAS> (2,441)
62025-49-4

>  <URL> (2,441)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,442)
6741

>  <Formula> (2,442)
C33H40O18

>  <MolWeight> (2,442)
724.6599

>  <Cat> (2,442)
S9096

>  <Name> (2,442)
ligustroflavone

>  <Synonyms> (2,442)
Nuezhenoside

>  <Target> (2,442)
AMPK

>  <Form> (2,442)
Free Base

>  <CAS> (2,442)
260413-62-5

>  <URL> (2,442)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/04192409502D

 60 66  0  0  0  0  0  0  0  0999 V2000
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 16 47  1  1  0  0  0
  1 48  2  0  0  0  0
  1 49  1  0  0  0  0
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 51 52  1  6  0  0  0
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M  END
>  <Mol_ID> (2,443)
6742

>  <Formula> (2,443)
C42H66O14

>  <MolWeight> (2,443)
794.96504

>  <Cat> (2,443)
S9116

>  <Name> (2,443)
Chikusetsusaponin IVa

>  <Synonyms> (2,443)
Calenduloside F

>  <Target> (2,443)
AMPK,Immunology & Inflammation related

>  <Form> (2,443)
Free Base

>  <CAS> (2,443)
51415-02-2

>  <URL> (2,443)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/04192409502D

 59 64  0  0  0  0  0  0  0  0999 V2000
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    7.3909   11.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Target> (2,444)
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Free Base

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52286-74-5

>  <URL> (2,444)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

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C28H34O14

>  <MolWeight> (2,445)
594.56116

>  <Cat> (2,445)
S9235

>  <Name> (2,445)
Didymin

>  <Synonyms> (2,445)
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>  <Target> (2,445)
p53

>  <Form> (2,445)
Free Base

>  <CAS> (2,445)
14259-47-3

>  <URL> (2,445)
http://www.selleck.cn/products/didymin.html

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>  <Formula> (2,446)
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>  <MolWeight> (2,446)
476.60882

>  <Cat> (2,446)
S2100

>  <Name> (2,446)
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>  <Synonyms> (2,446)
CS-622,temocaprilum

>  <Target> (2,446)
ACE,RAAS

>  <Form> (2,446)
Free Base

>  <CAS> (2,446)
111902-57-9

>  <URL> (2,446)
http://www.selleck.cn/products/temocapril.html

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M  END
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6756

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C14H19ClN2O2

>  <MolWeight> (2,447)
282.76586

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S2419

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Eprobemide

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Befol, LIS 630

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MAO

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Free Base

>  <CAS> (2,447)
87940-60-1

>  <URL> (2,447)
http://www.selleck.cn/products/eprobemide.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,448)
6757

>  <Formula> (2,448)
C23H20F3N5O2

>  <MolWeight> (2,448)
455.4324096

>  <Cat> (2,448)
S2421

>  <Name> (2,448)
PF-04457845

>  <Synonyms> (2,448)
PF-4457845

>  <Target> (2,448)
FAAH

>  <Form> (2,448)
Free Base

>  <CAS> (2,448)
1020315-31-4

>  <URL> (2,448)
https://www.selleckchem.com/products/pf-04457845.html

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csChFnd80/04192409502D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,449)
6759

>  <Formula> (2,449)
C17H34O2

>  <MolWeight> (2,449)
270.45066

>  <Cat> (2,449)
S2428

>  <Name> (2,449)
Isopropyl myristate

>  <Synonyms> (2,449)
IPM

>  <Target> (2,449)
Others

>  <Form> (2,449)
Free Base

>  <CAS> (2,449)
110-27-0

>  <URL> (2,449)
http://www.selleck.cn/products/isopropyl-myristate.html

$$$$

csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
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6760

>  <Formula> (2,450)
C8H9ClN2O2S

>  <MolWeight> (2,450)
232.68726

>  <Cat> (2,450)
S2434

>  <Name> (2,450)
IDRA-21

>  <Synonyms> (2,450)
N/A

>  <Target> (2,450)
GluR

>  <Form> (2,450)
Free Base

>  <CAS> (2,450)
22503-72-6

>  <URL> (2,450)
http://www.selleck.cn/products/idra-21.html

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csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
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6761

>  <Formula> (2,451)
C25H24N2O6

>  <MolWeight> (2,451)
448.46786

>  <Cat> (2,451)
S2436

>  <Name> (2,451)
Pranidipine

>  <Synonyms> (2,451)
Acalas, OPC 13340

>  <Target> (2,451)
Calcium Channel

>  <Form> (2,451)
Free Base

>  <CAS> (2,451)
99522-79-9

>  <URL> (2,451)
http://www.selleck.cn/products/pranidipine.html

$$$$

csChFnd80/04192409502D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    8.4933    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9259   10.6682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6259    9.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1383   11.3682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2259   11.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2887    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6841    4.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   11.8402    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2650   11.3093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.4687    9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  3 37  1  1  0  0  0
  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,452)
6762

>  <Formula> (2,452)
C23H30Cl2NNa2O6P

>  <MolWeight> (2,452)
564.346701

>  <Cat> (2,452)
S2441

>  <Name> (2,452)
Estramustine phosphate sodium

>  <Synonyms> (2,452)
EMP, Emcyt, Estracyt

>  <Target> (2,452)
Microtubule Associated

>  <Form> (2,452)
phosphate sodium

>  <CAS> (2,452)
52205-73-9

>  <URL> (2,452)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3290    1.0903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    4.8498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    5.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5043    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,453)
6765

>  <Formula> (2,453)
C15H22ClN3O2S

>  <MolWeight> (2,453)
343.87208

>  <Cat> (2,453)
S2474

>  <Name> (2,453)
Fabomotizole?hydrochloride

>  <Synonyms> (2,453)
Fabomotizole, CM346 hydrochloride, CM346, Afobazol, Afobazole, Afobazole hydrochloride

>  <Target> (2,453)
Others

>  <Form> (2,453)
hydrochloride

>  <CAS> (2,453)
173352-39-1

>  <URL> (2,453)
https://www.selleckchem.com/products/fabomotizole-hydrochloride.html

$$$$

csChFnd80/04192409502D

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.0001    2.8605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.0572    6.6488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5448    8.5613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1448    6.1364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4199    7.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6324    9.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2471    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    0.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0361    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4608    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5490    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7614    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8448    7.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6324    8.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 42  1  0  0  0  0
  3 42  1  0  0  0  0
  4 42  1  0  0  0  0
 20  5  1  6  0  0  0
  5 32  1  0  0  0  0
  6 26  1  0  0  0  0
  6 31  1  0  0  0  0
  7 28  2  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 40  2  0  0  0  0
 10 43  1  0  0  0  0
 11 43  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 24 14  1  6  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 16 44  1  6  0  0  0
M  END
>  <Mol_ID> (2,454)
6766

>  <Formula> (2,454)
C28H42ClF3N4O7

>  <MolWeight> (2,454)
639.1038896

>  <Cat> (2,454)
S2488

>  <Name> (2,454)
VTP-27999 TFA

>  <Synonyms> (2,454)
VTP-27999 Trifluoroacetate, VTP-27999 2,2,2-trifluoroacetate

>  <Target> (2,454)
RAAS

>  <Form> (2,454)
TFA

>  <CAS> (2,454)
1013937-63-7

>  <URL> (2,454)
http://www.selleck.cn/products/vtp-27999-tfa.html

$$$$

csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8474    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    6.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    7.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    7.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,455)
6770

>  <Formula> (2,455)
C12H11N3O

>  <MolWeight> (2,455)
213.23524

>  <Cat> (2,455)
S2645

>  <Name> (2,455)
SIB 1757

>  <Synonyms> (2,455)
N/A

>  <Target> (2,455)
GluR

>  <Form> (2,455)
Free Base

>  <CAS> (2,455)
31993-01-8

>  <URL> (2,455)
http://www.selleck.cn/products/sib-1757.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.2538    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632    3.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4633    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2498    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379    2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    3.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    5.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882    3.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    1.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    3.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,456)
6771

>  <Formula> (2,456)
C15H16N6O3

>  <MolWeight> (2,456)
328.32594

>  <Cat> (2,456)
S6684

>  <Name> (2,456)
IOX4

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N/A

>  <Target> (2,456)
HIF

>  <Form> (2,456)
Free Base

>  <CAS> (2,456)
1154097-71-8

>  <URL> (2,456)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,457)
6773

>  <Formula> (2,457)
C18H16Cl2N4O2

>  <MolWeight> (2,457)
391.25124

>  <Cat> (2,457)
S8944

>  <Name> (2,457)
G150

>  <Synonyms> (2,457)
N/A

>  <Target> (2,457)
cGAS

>  <Form> (2,457)
Free Base

>  <CAS> (2,457)
2369751-30-2

>  <URL> (2,457)
http://www.selleck.cn/products/g150.html

$$$$

csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,458)
6776

>  <Formula> (2,458)
C8H18N2O3S

>  <MolWeight> (2,458)
222.30512

>  <Cat> (2,458)
S2433

>  <Name> (2,458)
DL-Buthionine-Sulfoximine

>  <Synonyms> (2,458)
BSO, DL-Buthionine-(S,R)-sulfoximine

>  <Target> (2,458)
Glutathione

>  <Form> (2,458)
Free Base

>  <CAS> (2,458)
5072-26-4

>  <URL> (2,458)
http://www.selleckchem.com/products/dl-buthionine-sulfoximine.html

$$$$

csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,459)
6783

>  <Formula> (2,459)
C16H19Cl2N3O4S

>  <MolWeight> (2,459)
420.31076

>  <Cat> (2,459)
S8900

>  <Name> (2,459)
SR18662

>  <Synonyms> (2,459)
N/A

>  <Target> (2,459)
KLF

>  <Form> (2,459)
Free Base

>  <CAS> (2,459)
2505001-62-5

>  <URL> (2,459)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,460)
6787

>  <Formula> (2,460)
C17H15N7

>  <MolWeight> (2,460)
317.3479

>  <Cat> (2,460)
S8943

>  <Name> (2,460)
VLX600

>  <Synonyms> (2,460)
N/A

>  <Target> (2,460)
Autophagy,Mitochondrial Metabolism,OXPHOS

>  <Form> (2,460)
Free Base

>  <CAS> (2,460)
327031-55-0

>  <URL> (2,460)
http://www.selleckchem.com/products/vlx600.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,461)
6791

>  <Formula> (2,461)
C46H51F3N6O8S2

>  <MolWeight> (2,461)
937.0577496

>  <Cat> (2,461)
S8953

>  <Name> (2,461)
ASP4132

>  <Synonyms> (2,461)
N/A

>  <Target> (2,461)
AMPK

>  <Form> (2,461)
Free Base

>  <CAS> (2,461)
1640294-30-9

>  <URL> (2,461)
http://www.selleckchem.com/products/asp4132.html

$$$$

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M  END
>  <Mol_ID> (2,462)
6792

>  <Formula> (2,462)
C26H23N5O2

>  <MolWeight> (2,462)
437.49312

>  <Cat> (2,462)
S8961

>  <Name> (2,462)
Alobresib (GS-5829)

>  <Synonyms> (2,462)
N/A

>  <Target> (2,462)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (2,462)
Free Base

>  <CAS> (2,462)
1637771-14-2

>  <URL> (2,462)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,463)
6796

>  <Formula> (2,463)
C16H21NO2

>  <MolWeight> (2,463)
259.34344

>  <Cat> (2,463)
S8970

>  <Name> (2,463)
HQNO

>  <Synonyms> (2,463)
2-heptyl-4-hydroxyquinoline-N-oxide

>  <Target> (2,463)
Others

>  <Form> (2,463)
Free Base

>  <CAS> (2,463)
341-88-8

>  <URL> (2,463)
http://www.selleckchem.com/products/hqno.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,464)
6797

>  <Formula> (2,464)
C19H22N4O4S

>  <MolWeight> (2,464)
402.46738

>  <Cat> (2,464)
S8980

>  <Name> (2,464)
SBI-797812

>  <Synonyms> (2,464)
N/A

>  <Target> (2,464)
NAMPT

>  <Form> (2,464)
Free Base

>  <CAS> (2,464)
2237268-08-3

>  <URL> (2,464)
http://www.selleckchem.com/products/sbi-797812.html

$$$$

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M  END
>  <Mol_ID> (2,465)
6798

>  <Formula> (2,465)
C18H18ClN5O3

>  <MolWeight> (2,465)
387.82022

>  <Cat> (2,465)
S8995

>  <Name> (2,465)
BAY 2416964

>  <Synonyms> (2,465)
N/A

>  <Target> (2,465)
AhR

>  <Form> (2,465)
Free Base

>  <CAS> (2,465)
2242464-44-2

>  <URL> (2,465)
http://www.selleckchem.com/products/bay-2416964.html

$$$$

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>  <Mol_ID> (2,466)
6809

>  <Formula> (2,466)
C28H27ClN3NaO5

>  <MolWeight> (2,466)
543.97385

>  <Cat> (2,466)
S6776

>  <Name> (2,466)
TM5275 Sodium

>  <Synonyms> (2,466)
TM 5275 sodium salt

>  <Target> (2,466)
PAI-1

>  <Form> (2,466)
Sodium

>  <CAS> (2,466)
1103926-82-4

>  <URL> (2,466)
http://www.selleckchem.com/products/tm5275-sodium.html

$$$$

csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,467)
6810

>  <Formula> (2,467)
C14H14O4S2

>  <MolWeight> (2,467)
310.38856

>  <Cat> (2,467)
S6777

>  <Name> (2,467)
NSC95397

>  <Synonyms> (2,467)
N/A

>  <Target> (2,467)
CDK,phosphatase

>  <Form> (2,467)
Free Base

>  <CAS> (2,467)
93718-83-3

>  <URL> (2,467)
http://www.selleckchem.com/products/nsc95397.html

$$$$

csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,468)
6811

>  <Formula> (2,468)
C21H17ClN2O6

>  <MolWeight> (2,468)
428.82248

>  <Cat> (2,468)
S6778

>  <Name> (2,468)
TM5441

>  <Synonyms> (2,468)
N/A

>  <Target> (2,468)
PAI-1

>  <Form> (2,468)
Free Base

>  <CAS> (2,468)
1190221-43-2

>  <URL> (2,468)
http://www.selleckchem.com/products/tm5441.html

$$$$

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 11 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,469)
6812

>  <Formula> (2,469)
C7H8N2O2

>  <MolWeight> (2,469)
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>  <Cat> (2,469)
S6779

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JBSNF-000088

>  <Synonyms> (2,469)
6-Methoxynicotinamide

>  <Target> (2,469)
NNMT

>  <Form> (2,469)
Free Base

>  <CAS> (2,469)
7150-23-4

>  <URL> (2,469)
http://www.selleckchem.com/products/jbsnf-000088.html

$$$$

csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,470)
6813

>  <Formula> (2,470)
C13H10F3N3O

>  <MolWeight> (2,470)
281.2332096

>  <Cat> (2,470)
S6780

>  <Name> (2,470)
TFAP

>  <Synonyms> (2,470)
N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

>  <Target> (2,470)
COX

>  <Form> (2,470)
Free Base

>  <CAS> (2,470)
1011244-68-0

>  <URL> (2,470)
http://www.selleckchem.com/products/tfap.html

$$$$

csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0729    1.7725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0729    3.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    1.0725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3852    5.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1941    3.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    3.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    5.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    3.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  3  1  0  0  0  0
  4  6  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 12 18  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  2  0  0  0  0
 22 19  1  0  0  0  0
 21 20  2  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,471)
6814

>  <Formula> (2,471)
C18H18ClN3O

>  <MolWeight> (2,471)
327.80802

>  <Cat> (2,471)
S6781

>  <Name> (2,471)
Brassinazole

>  <Synonyms> (2,471)
BRZ

>  <Target> (2,471)
Others

>  <Form> (2,471)
Free Base

>  <CAS> (2,471)
224047-41-0

>  <URL> (2,471)
http://www.selleckchem.com/products/brassinazole.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    4.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,472)
6818

>  <Formula> (2,472)
C17H11BrFN3O2

>  <MolWeight> (2,472)
388.1905432

>  <Cat> (2,472)
S6786

>  <Name> (2,472)
ERK5-IN-2

>  <Synonyms> (2,472)
N/A

>  <Target> (2,472)
ERK

>  <Form> (2,472)
Free Base

>  <CAS> (2,472)
1888305-96-1

>  <URL> (2,472)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,473)
6828

>  <Formula> (2,473)
C14H17NO3

>  <MolWeight> (2,473)
247.28968

>  <Cat> (2,473)
S6804

>  <Name> (2,473)
CX546

>  <Synonyms> (2,473)
N/A

>  <Target> (2,473)
GluR

>  <Form> (2,473)
Free Base

>  <CAS> (2,473)
215923-54-9

>  <URL> (2,473)
http://www.selleckchem.com/products/cx546.html

$$$$

csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6907    4.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    3.0331    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5590    5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    4.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    6.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    4.8193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8259    3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    7.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    8.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9269    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3360    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3477    4.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0430    3.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    1.1021    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,474)
6836

>  <Formula> (2,474)
C18H16BrN5S

>  <MolWeight> (2,474)
414.32214

>  <Cat> (2,474)
S6821

>  <Name> (2,474)
Thiazolyl Blue

>  <Synonyms> (2,474)
MTT, Tetrazolium bromide, Methylthiazolyldiphenyl-tetrazolium bromide, Methylthialazole Tetrazolium

>  <Target> (2,474)
Dyes

>  <Form> (2,474)
Free Base

>  <CAS> (2,474)
298-93-1

>  <URL> (2,474)
http://www.selleckchem.com/products/thiazolyl-blue.html

$$$$

csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.3985    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    3.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891    2.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    3.2276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    3.2276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,475)
6837

>  <Formula> (2,475)
C16H22Cl2N2

>  <MolWeight> (2,475)
313.26528

>  <Cat> (2,475)
S6822

>  <Name> (2,475)
TMB dihydrochloride

>  <Synonyms> (2,475)
3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate, TMB-d, BM blue dihydrochloride, Sure Blue TMB dihydrochloride

>  <Target> (2,475)
Dyes,Peroxidases

>  <Form> (2,475)
Dihydrochloride

>  <CAS> (2,475)
64285-73-0

>  <URL> (2,475)
http://www.selleckchem.com/products/tmb-dihydrochloride.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,476)
6845

>  <Formula> (2,476)
C43H46F3N7O7S

>  <MolWeight> (2,476)
861.9282496

>  <Cat> (2,476)
S8888

>  <Name> (2,476)
GMB-475

>  <Synonyms> (2,476)
N/A

>  <Target> (2,476)
Bcr-Abl,E3 Ligase ,PROTAC

>  <Form> (2,476)
Free Base

>  <CAS> (2,476)
2490599-18-1

>  <URL> (2,476)
http://www.selleckchem.com/products/gmb-475.html

$$$$

csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6144    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3919    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,477)
6846

>  <Formula> (2,477)
C14H22O4

>  <MolWeight> (2,477)
254.32208

>  <Cat> (2,477)
S8915

>  <Name> (2,477)
C75 trans

>  <Synonyms> (2,477)
trans-C75, (¡À)-C75

>  <Target> (2,477)
Fatty Acid Synthase

>  <Form> (2,477)
Free Base

>  <CAS> (2,477)
191282-48-1

>  <URL> (2,477)
http://www.selleckchem.com/products/c75.html

$$$$

csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,478)
6849

>  <Formula> (2,478)
C16H17N5O2

>  <MolWeight> (2,478)
311.33848

>  <Cat> (2,478)
S0039

>  <Name> (2,478)
BI-409306

>  <Synonyms> (2,478)
SUB 166499

>  <Target> (2,478)
PDE

>  <Form> (2,478)
Free Base

>  <CAS> (2,478)
1189767-28-9

>  <URL> (2,478)
http://www.selleckchem.com/products/bi-409306.html

$$$$

csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,479)
6850

>  <Formula> (2,479)
C27H32F3IN2O2

>  <MolWeight> (2,479)
600.4548596

>  <Cat> (2,479)
S0096

>  <Name> (2,479)
S-Gboxin

>  <Synonyms> (2,479)
N/A

>  <Target> (2,479)
OXPHOS

>  <Form> (2,479)
Free Base

>  <CAS> (2,479)
2101317-21-7

>  <URL> (2,479)
http://www.selleckchem.com/products/s-gboxin.html

$$$$

csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,480)
6852

>  <Formula> (2,480)
C19H18N4O4

>  <MolWeight> (2,480)
366.37062

>  <Cat> (2,480)
S0103

>  <Name> (2,480)
ML327

>  <Synonyms> (2,480)
N/A

>  <Target> (2,480)
Apoptosis related,Myc

>  <Form> (2,480)
Free Base

>  <CAS> (2,480)
1883510-31-3

>  <URL> (2,480)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
   23.1491    3.9267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1491    1.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  1  0  0  0  0
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  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
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  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 17 20  1  0  0  0  0
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 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,481)
6853

>  <Formula> (2,481)
C25H27N3O6S

>  <MolWeight> (2,481)
497.56338

>  <Cat> (2,481)
S0108

>  <Name> (2,481)
AZ-33

>  <Synonyms> (2,481)
LDHA Inhibitor 33

>  <Target> (2,481)
Decarboxylase,LDH

>  <Form> (2,481)
Free Base

>  <CAS> (2,481)
1370290-34-8

>  <URL> (2,481)
http://www.selleckchem.com/products/az-33.html

$$$$

csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
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    6.0623    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 29  1  0  0  0  0
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  6  7  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,482)
6854

>  <Formula> (2,482)
C26H27N3O2

>  <MolWeight> (2,482)
413.51148

>  <Cat> (2,482)
S0118

>  <Name> (2,482)
SBC-110736

>  <Synonyms> (2,482)
N/A

>  <Target> (2,482)
PCSK9

>  <Form> (2,482)
Free Base

>  <CAS> (2,482)
1629166-02-4

>  <URL> (2,482)
http://www.selleckchem.com/products/sbc-1107326.html

$$$$

csChFnd80/04192409502D

 47 50  0  0  0  0  0  0  0  0999 V2000
    6.0623   12.6003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,483)
6855

>  <Formula> (2,483)
C34H36N2O9S2

>  <MolWeight> (2,483)
680.78764

>  <Cat> (2,483)
S0119

>  <Name> (2,483)
PTP1B-IN-2

>  <Synonyms> (2,483)
MDK3465, Ptp1B-In-2, Compound P6

>  <Target> (2,483)
phosphatase

>  <Form> (2,483)
Free Base

>  <CAS> (2,483)
1919853-46-5

>  <URL> (2,483)
http://www.selleckchem.com/products/ptp1b-in-2.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,484)
6857

>  <Formula> (2,484)
C27H31NO3S2

>  <MolWeight> (2,484)
481.66994

>  <Cat> (2,484)
S0136

>  <Name> (2,484)
KY-226

>  <Synonyms> (2,484)
N/A

>  <Target> (2,484)
phosphatase

>  <Form> (2,484)
Free Base

>  <CAS> (2,484)
1621673-53-7

>  <URL> (2,484)
http://www.selleckchem.com/products/ky-226.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,485)
6858

>  <Formula> (2,485)
C15H9Cl2F3

>  <MolWeight> (2,485)
317.1331696

>  <Cat> (2,485)
S0154

>  <Name> (2,485)
CAY10465

>  <Synonyms> (2,485)
N/A

>  <Target> (2,485)
AhR

>  <Form> (2,485)
Free Base

>  <CAS> (2,485)
688348-33-6

>  <URL> (2,485)
http://www.selleckchem.com/products/cay10465.html

$$$$

csChFnd80/04192409502D

 15 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,486)
6859

>  <Formula> (2,486)
C11H13NO3

>  <MolWeight> (2,486)
207.22582

>  <Cat> (2,486)
S0160

>  <Name> (2,486)
Toloxatone (MD69276)

>  <Synonyms> (2,486)
Humoryl, Perenum, Umoril

>  <Target> (2,486)
MAO

>  <Form> (2,486)
Free Base

>  <CAS> (2,486)
29218-27-7

>  <URL> (2,486)
http://www.selleckchem.com/products/md69276.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,487)
6861

>  <Formula> (2,487)
C17H21ClN4O3S2

>  <MolWeight> (2,487)
428.95664

>  <Cat> (2,487)
S0209

>  <Name> (2,487)
BVT 2733

>  <Synonyms> (2,487)
N/A

>  <Target> (2,487)
Dehydrogenase

>  <Form> (2,487)
Free Base

>  <CAS> (2,487)
376640-41-4

>  <URL> (2,487)
http://www.selleckchem.com/products/bvt-2733.html

$$$$

csChFnd80/04192409502D

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  5 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,488)
6863

>  <Formula> (2,488)
C24H20ClN3O

>  <MolWeight> (2,488)
401.8881

>  <Cat> (2,488)
S0230

>  <Name> (2,488)
NVP-VID-400

>  <Synonyms> (2,488)
SDZ285-428

>  <Target> (2,488)
P450 (e.g. CYP17)

>  <Form> (2,488)
Free Base

>  <CAS> (2,488)
174262-13-6

>  <URL> (2,488)
http://www.selleckchem.com/products/sdz285-428.html

$$$$

csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,489)
6868

>  <Formula> (2,489)
C24H24N2O5S2

>  <MolWeight> (2,489)
484.58776

>  <Cat> (2,489)
S0302

>  <Name> (2,489)
F1063-0967

>  <Synonyms> (2,489)
N/A

>  <Target> (2,489)
phosphatase

>  <Form> (2,489)
Free Base

>  <CAS> (2,489)
613225-56-2

>  <URL> (2,489)
http://www.selleckchem.com/products/f1063-0967.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,490)
6872

>  <Formula> (2,490)
C20H19ClN4

>  <MolWeight> (2,490)
350.84466

>  <Cat> (2,490)
S0435

>  <Name> (2,490)
PF-9366

>  <Synonyms> (2,490)
N/A

>  <Target> (2,490)
MAT2A

>  <Form> (2,490)
Free Base

>  <CAS> (2,490)
72882-78-1

>  <URL> (2,490)
http://www.selleckchem.com/products/pf-9366.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,491)
6882

>  <Formula> (2,491)
C8H8Cl2N4

>  <MolWeight> (2,491)
231.08192

>  <Cat> (2,491)
S0528

>  <Name> (2,491)
Raphin1

>  <Synonyms> (2,491)
N/A

>  <Target> (2,491)
phosphatase

>  <Form> (2,491)
Free Base

>  <CAS> (2,491)
2022961-17-5

>  <URL> (2,491)
http://www.selleckchem.com/products/raphin1.html

$$$$

csChFnd80/04192409502D

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   14.5493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
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 14 16  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,492)
6883

>  <Formula> (2,492)
C16H17F2N3O3S

>  <MolWeight> (2,492)
369.3862864

>  <Cat> (2,492)
S0769

>  <Name> (2,492)
MMP-9-IN-1

>  <Synonyms> (2,492)
OUN87710

>  <Target> (2,492)
MMP

>  <Form> (2,492)
Free Base

>  <CAS> (2,492)
502887-71-0

>  <URL> (2,492)
http://www.selleckchem.com/products/mmp-9-in-1.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.7146    8.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    9.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0729    6.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252    7.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4871    9.6222    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4986   10.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8157   10.0572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5348    7.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    7.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    6.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    7.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  1  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  1  0  0  0  0
 18 26  1  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,493)
6885

>  <Formula> (2,493)
C22H20Cl2N4O4

>  <MolWeight> (2,493)
475.3246

>  <Cat> (2,493)
S0788

>  <Name> (2,493)
ML 210

>  <Synonyms> (2,493)
CID 49766530

>  <Target> (2,493)
Ferroptosis,Peroxidases

>  <Form> (2,493)
Free Base

>  <CAS> (2,493)
1360705-96-9

>  <URL> (2,493)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6847    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7323    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7322    6.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2685    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2800    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,494)
6895

>  <Formula> (2,494)
C17H15ClN2

>  <MolWeight> (2,494)
282.7674

>  <Cat> (2,494)
S6790

>  <Name> (2,494)
Ellipticine hydrochloride

>  <Synonyms> (2,494)
NSC 71795 hydrochloride, PZE

>  <Target> (2,494)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (2,494)
Hydrochloride

>  <CAS> (2,494)
5081-48-1

>  <URL> (2,494)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.4248    7.4811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4649    1.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    4.6811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    5.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    5.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662    3.1581    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3336    3.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    5.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  7 15  2  0  0  0  0
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  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
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 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 17 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,495)
6906

>  <Formula> (2,495)
C19H12Cl2N4O3

>  <MolWeight> (2,495)
415.22958

>  <Cat> (2,495)
S6841

>  <Name> (2,495)
RU.521

>  <Synonyms> (2,495)
RU320521

>  <Target> (2,495)
cGAS

>  <Form> (2,495)
Free Base

>  <CAS> (2,495)
2262452-06-0

>  <URL> (2,495)
http://www.selleckchem.com/products/ru-521.html

$$$$

csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7618    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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M  END
>  <Mol_ID> (2,496)
6908

>  <Formula> (2,496)
C21H15ClF3NO2

>  <MolWeight> (2,496)
405.7975096

>  <Cat> (2,496)
S6844

>  <Name> (2,496)
Zatolmilast (BPN14770)

>  <Synonyms> (2,496)
N/A

>  <Target> (2,496)
PDE

>  <Form> (2,496)
Free Base

>  <CAS> (2,496)
1606974-33-7

>  <URL> (2,496)
http://www.selleckchem.com/products/bpn14770.html

$$$$

csChFnd80/04192409502D

 32 37  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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mTOR

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>  <CAS> (2,497)
1927857-56-4

>  <URL> (2,497)
http://www.selleckchem.com/products/pqr620.html

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>  <Formula> (2,498)
C22H29N3O7

>  <MolWeight> (2,498)
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>  <Cat> (2,498)
S8892

>  <Name> (2,498)
JHU395

>  <Synonyms> (2,498)
N/A

>  <Target> (2,498)
Glutaminase

>  <Form> (2,498)
Free Base

>  <CAS> (2,498)
2079938-92-2

>  <URL> (2,498)
http://www.selleckchem.com/products/jhu395.html

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csChFnd80/04192409502D

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6925

>  <Formula> (2,499)
C11H15N3O2S

>  <MolWeight> (2,499)
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S0018

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Verdiperstat

>  <Synonyms> (2,499)
AZD-3241, BHV-3241

>  <Target> (2,499)
Peroxidases

>  <Form> (2,499)
free base

>  <CAS> (2,499)
890655-80-8

>  <URL> (2,499)
http://www.selleckchem.com/products/verdiperstat.html

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csChFnd80/04192409502D

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>  <Formula> (2,500)
C11H13NOS

>  <MolWeight> (2,500)
207.29202

>  <Cat> (2,500)
S0023

>  <Name> (2,500)
K-Ras-IN-1

>  <Synonyms> (2,500)
MDK-3017

>  <Target> (2,500)
Ras

>  <Form> (2,500)
free base

>  <CAS> (2,500)
84783-01-7

>  <URL> (2,500)
http://www.selleckchem.com/products/k-ras-in-1.html

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>  <Formula> (2,501)
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>  <MolWeight> (2,501)
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>  <Synonyms> (2,501)
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free base

>  <CAS> (2,501)
303126-97-8

>  <URL> (2,501)
http://www.selleckchem.com/products/sr0987.html

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445295-04-5

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NADPH-oxidase

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free base

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835598-94-2

>  <URL> (2,503)
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IMR-1A

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N/A

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Notch

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free base

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331862-41-0

>  <URL> (2,504)
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943962-47-8

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  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,506)
6958

>  <Formula> (2,506)
C16H18N2O2S

>  <MolWeight> (2,506)
302.39132

>  <Cat> (2,506)
S0279

>  <Name> (2,506)
Dimethylenastron

>  <Synonyms> (2,506)
Eg5 Inhibitor III

>  <Target> (2,506)
HSP (HSP90),Kinesin

>  <Form> (2,506)
free base

>  <CAS> (2,506)
863774-58-7

>  <URL> (2,506)
http://www.selleckchem.com/products/dimethylenastron.html

$$$$

csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.0535    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    9.7651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    9.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   10.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    7.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    8.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   10.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   12.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   10.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   13.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   12.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435    7.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    9.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,507)
6960

>  <Formula> (2,507)
C21H19N3O2S2

>  <MolWeight> (2,507)
409.52446

>  <Cat> (2,507)
S0294

>  <Name> (2,507)
HSF1A

>  <Synonyms> (2,507)
N/A

>  <Target> (2,507)
HSP (HSP90)

>  <Form> (2,507)
free base

>  <CAS> (2,507)
1196723-93-9

>  <URL> (2,507)
http://www.selleckchem.com/products/hsf1a.html

$$$$

csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8437    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6934    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6934    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3287    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5411    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5411    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3287    6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3287    8.3988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7536    6.9988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,508)
6966

>  <Formula> (2,508)
C23H29Cl2N3O

>  <MolWeight> (2,508)
434.40186

>  <Cat> (2,508)
S0346

>  <Name> (2,508)
NAcM-OPT

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
ADC Cytotoxin,E2 conjugating

>  <Form> (2,508)
free base

>  <CAS> (2,508)
2089293-61-6

>  <URL> (2,508)
http://www.selleckchem.com/products/nacm-opt.html

$$$$

csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.6644    0.7534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    7.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    8.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0993    9.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    5.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    8.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944   10.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    7.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   10.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 27  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,509)
6974

>  <Formula> (2,509)
C22H16ClN3O2

>  <MolWeight> (2,509)
389.83434

>  <Cat> (2,509)
S0444

>  <Name> (2,509)
Indibulin

>  <Synonyms> (2,509)
ZIO 301, D 24851, Zybulin

>  <Target> (2,509)
Apoptosis related,Microtubule Associated

>  <Form> (2,509)
free base

>  <CAS> (2,509)
204205-90-3

>  <URL> (2,509)
http://www.selleckchem.com/products/Indibulin.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    6.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    7.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    8.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    9.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    9.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   11.1347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,510)
6977

>  <Formula> (2,510)
C14H10N4O3S

>  <MolWeight> (2,510)
314.3192

>  <Cat> (2,510)
S0458

>  <Name> (2,510)
KY1220

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
Ras,Wnt/beta-catenin

>  <Form> (2,510)
free base

>  <CAS> (2,510)
292168-79-7

>  <URL> (2,510)
http://www.selleckchem.com/products/ky1220.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
   13.3683    4.7614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0039    3.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7327    6.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6157    5.3970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    4.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    4.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5164    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    4.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 23  1  0  0  0  0
 10 16  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,511)
6980

>  <Formula> (2,511)
C17H17N3O3S

>  <MolWeight> (2,511)
343.40018

>  <Cat> (2,511)
S0501

>  <Name> (2,511)
Enpp-1-IN-1

>  <Synonyms> (2,511)
UUN28589, MV 658

>  <Target> (2,511)
PDE

>  <Form> (2,511)
free base

>  <CAS> (2,511)
2289728-58-9

>  <URL> (2,511)
http://www.selleckchem.com/products/enpp-1-in-1.html

$$$$

csChFnd80/04192409502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    9.6997    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,512)
6982

>  <Formula> (2,512)
C16H22O4

>  <MolWeight> (2,512)
278.34348

>  <Cat> (2,512)
S0553

>  <Name> (2,512)
Butyl isobutyl phthalate

>  <Synonyms> (2,512)
BIP

>  <Target> (2,512)
Carbohydrate Metabolism

>  <Form> (2,512)
free base

>  <CAS> (2,512)
17851-53-5

>  <URL> (2,512)
http://www.selleckchem.com/products/butyl-isobutyl-phthalate.html

$$$$

csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.1573    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   12.0751    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4506   11.9630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6549    9.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   10.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   10.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,513)
6984

>  <Formula> (2,513)
C19H11ClN3NaO2

>  <MolWeight> (2,513)
371.75231

>  <Cat> (2,513)
S0707

>  <Name> (2,513)
Silmitasertib (CX-4945)?sodium salt

>  <Synonyms> (2,513)
CX-4945 sodium salt

>  <Target> (2,513)
Casein Kinase

>  <Form> (2,513)
sodium

>  <CAS> (2,513)
1309357-15-0

>  <URL> (2,513)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.4205    3.6578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    5.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    7.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    7.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    7.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    7.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4848    5.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,514)
6987

>  <Formula> (2,514)
C10H12Cl2N4O2

>  <MolWeight> (2,514)
291.13388

>  <Cat> (2,514)
S0744

>  <Name> (2,514)
Raphin1 acetate

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
phosphatase

>  <Form> (2,514)
acetate

>  <CAS> (2,514)
2242616-04-0

>  <URL> (2,514)
http://www.selleckchem.com/products/raphin1-acetate.html

$$$$

csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.7024    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2968    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7217    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1465    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3590    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5714    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7838    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10  1  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,515)
6988

>  <Formula> (2,515)
C23H40N2O3

>  <MolWeight> (2,515)
392.5753

>  <Cat> (2,515)
S0752

>  <Name> (2,515)
AUDA

>  <Synonyms> (2,515)
N/A

>  <Target> (2,515)
Epoxide Hydrolase,Interleukins,MMP,p38 MAPK,TGF-beta/Smad,TNF-alpha

>  <Form> (2,515)
free base

>  <CAS> (2,515)
479413-70-2

>  <URL> (2,515)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.2554    7.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    6.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    5.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    8.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    9.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    9.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,516)
6990

>  <Formula> (2,516)
C17H17N3O

>  <MolWeight> (2,516)
279.33638

>  <Cat> (2,516)
S0777

>  <Name> (2,516)
Isuzinaxib (APX-115 free base)

>  <Synonyms> (2,516)
Ewha-18278 free base

>  <Target> (2,516)
CCR,Interleukins,NADPH-oxidase,TNF-alpha

>  <Form> (2,516)
free base

>  <CAS> (2,516)
1270084-92-8

>  <URL> (2,516)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/04192409502D

 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3638    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    2.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.3089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    9.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 36  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 25  2  0  0  0  0
 12 23  1  0  0  0  0
 12 31  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 28 33  1  0  0  0  0
 28 35  1  0  0  0  0
 29 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,517)
6991

>  <Formula> (2,517)
C25H34N6O8S2

>  <MolWeight> (2,517)
610.70286

>  <Cat> (2,517)
S0785

>  <Name> (2,517)
Apilimod (STA-5326) mesylate

>  <Synonyms> (2,517)
STA-5326 mesylate

>  <Target> (2,517)
Interleukins,PIKfyve

>  <Form> (2,517)
mesylate

>  <CAS> (2,517)
870087-36-8

>  <URL> (2,517)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   10.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    6.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    8.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726    5.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    8.3197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0454    9.6719    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7613    7.4909    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2824    8.8065    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0142   11.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6415    7.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039    8.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    6.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    9.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    3.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,518)
6993

>  <Formula> (2,518)
C15H13Cl2NO3

>  <MolWeight> (2,518)
326.17462

>  <Cat> (2,518)
S0790

>  <Name> (2,518)
CADD522

>  <Synonyms> (2,518)
N/A

>  <Target> (2,518)
RUNX

>  <Form> (2,518)
free base

>  <CAS> (2,518)
199735-88-1

>  <URL> (2,518)
http://www.selleckchem.com/products/cadd522.html

$$$$

csChFnd80/04192409502D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.7496    3.7232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    2.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8667    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3667    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3667    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956    9.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5463    7.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911    8.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8667    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9667    2.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1667    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2667    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7667    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9667    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    9.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6667    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9667    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553    8.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    5.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
 11  4  1  6  0  0  0
 12  5  1  1  0  0  0
 13  6  1  1  0  0  0
  7 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 28  2  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
>  <Mol_ID> (2,519)
7002

>  <Formula> (2,519)
C26H30FNO7S

>  <MolWeight> (2,519)
519.5823032

>  <Cat> (2,519)
S0994

>  <Name> (2,519)
Ipragliflozin L-Proline

>  <Synonyms> (2,519)
N/A

>  <Target> (2,519)
SGLT

>  <Form> (2,519)
free base

>  <CAS> (2,519)
951382-34-6

>  <URL> (2,519)
http://www.selleckchem.com/products/ipragliflozin-l-proline.html

$$$$

csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,520)
7008

>  <Formula> (2,520)
C3H8O3

>  <MolWeight> (2,520)
92.09382

>  <Cat> (2,520)
S2766

>  <Name> (2,520)
Glycerol

>  <Synonyms> (2,520)
Glycerin

>  <Target> (2,520)
Others

>  <Form> (2,520)
free base

>  <CAS> (2,520)
56-81-5

>  <URL> (2,520)
http://www.selleckchem.com/products/glycerol.html

$$$$

csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  1  0  0  0
M  END
>  <Mol_ID> (2,521)
7009

>  <Formula> (2,521)
C3H7NO2

>  <MolWeight> (2,521)
89.09318

>  <Cat> (2,521)
S3203

>  <Name> (2,521)
D-Alanine

>  <Synonyms> (2,521)
Ala, (R)-Alanine, Ba 2776, D-¦Á-Alanine, NSC 158286

>  <Target> (2,521)
NMDAR

>  <Form> (2,521)
free base

>  <CAS> (2,521)
338-69-2

>  <URL> (2,521)
http://www.selleckchem.com/products/d-alanine.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,522)
7010

>  <Formula> (2,522)
C10H14O

>  <MolWeight> (2,522)
150.21756

>  <Cat> (2,522)
S3205

>  <Name> (2,522)
Perillaldehyde

>  <Synonyms> (2,522)
Perilladehyde, Perillal, PAE, PA

>  <Target> (2,522)
AhR,CCR,Nrf2,ROS

>  <Form> (2,522)
free base

>  <CAS> (2,522)
18031-40-8

>  <URL> (2,522)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/04192409502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8653    3.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0784    2.9742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6521    2.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8653    5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    3.6728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0784    1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    1.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4305    3.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    4.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    5.0743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6219    3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    5.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3000    6.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4461    4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0319    6.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    7.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    2.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    4.3631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417    2.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,523)
7011

>  <Formula> (2,523)
C21H32O2

>  <MolWeight> (2,523)
316.47758

>  <Cat> (2,523)
S3206

>  <Name> (2,523)
5a-Pregnane-3,20-dione

>  <Synonyms> (2,523)
5alphaP, 5-a-dihydroprogesterone, 3,20-allopregnanedione, 5-Alpha-Dihydro Progesterone

>  <Target> (2,523)
Actin,Microtubule Associated

>  <Form> (2,523)
free base

>  <CAS> (2,523)
566-65-4

>  <URL> (2,523)
http://www.selleckchem.com/products/5a-pregnane-320-dione.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,524)
7014

>  <Formula> (2,524)
C9H10O3

>  <MolWeight> (2,524)
166.1739

>  <Cat> (2,524)
S3214

>  <Name> (2,524)
Veratraldehyde (3,4-Dimethoxybenzaldehyde)

>  <Synonyms> (2,524)
VD, VAD, VAld, Verapamil Related Compound E, Methylvanillin, NSC 24521, NSC 8500, Vanillin methyl ether, 4-O-methylvanillin, veratric aldehyde

>  <Target> (2,524)
Others

>  <Form> (2,524)
free base

>  <CAS> (2,524)
120-14-9

>  <URL> (2,524)
http://www.selleckchem.com/products/veratraldehyde.html

$$$$

csChFnd80/04192409502D

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4132    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7447    1.7595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7447    3.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4132    3.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8734    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    3.9795    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.5107    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2982    2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    1.8844    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    3.9795    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   14.9355    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    5.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7231    2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9355    1.8795    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   16.1480    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5728    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5728    5.3795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3604    6.0795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1480    5.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9397    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9935    3.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  1  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 24  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  1  0  0  0
 30 35  1  1  0  0  0
 31 36  1  6  0  0  0
 33 37  1  6  0  0  0
 35 38  1  0  0  0  0
  9  4  1  6  0  0  0
M  END
>  <Mol_ID> (2,525)
7016

>  <Formula> (2,525)
C15H22N2Na2O17P2

>  <MolWeight> (2,525)
610.265442

>  <Cat> (2,525)
S3216

>  <Name> (2,525)
Uridine 5'-diphosphoglucose disodium salt

>  <Synonyms> (2,525)
UDPG, UDP-Glc, UDP-D-Glucose disodium salt, UDP-¦Á-D-Glucose sodium salt

>  <Target> (2,525)
P2 Receptor

>  <Form> (2,525)
disodium

>  <CAS> (2,525)
28053-08-9

>  <URL> (2,525)
http://www.selleckchem.com/products/uridine-5-diphosphoglucose-disodium-salt.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,526)
7018

>  <Formula> (2,526)
C7H7NO2

>  <MolWeight> (2,526)
137.13598

>  <Cat> (2,526)
S3220

>  <Name> (2,526)
Trigonelline

>  <Synonyms> (2,526)
Trigenolline

>  <Target> (2,526)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (2,526)
free base

>  <CAS> (2,526)
535-83-1

>  <URL> (2,526)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,527)
7020

>  <Formula> (2,527)
C7H14O6

>  <MolWeight> (2,527)
194.18246

>  <Cat> (2,527)
S3223

>  <Name> (2,527)
L-Quebrachitol

>  <Synonyms> (2,527)
L-QCT

>  <Target> (2,527)
NF-¦ÊB,RUNX,TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (2,527)
free base

>  <CAS> (2,527)
642-38-6

>  <URL> (2,527)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,528)
7023

>  <Formula> (2,528)
C17H14O4

>  <MolWeight> (2,528)
282.29066

>  <Cat> (2,528)
S3227

>  <Name> (2,528)
5,7-Dimethoxyflavone

>  <Synonyms> (2,528)
5,7-DMF

>  <Target> (2,528)
BCRP,P450 (e.g. CYP17)

>  <Form> (2,528)
free base

>  <CAS> (2,528)
21392-57-4

>  <URL> (2,528)
http://www.selleckchem.com/products/5-7-dimethoxyflavone.html

$$$$

csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,529)
7030

>  <Formula> (2,529)
C17H18O4

>  <MolWeight> (2,529)
286.32242

>  <Cat> (2,529)
S3241

>  <Name> (2,529)
Loureirin A

>  <Synonyms> (2,529)
N/A

>  <Target> (2,529)
Akt,PI3K

>  <Form> (2,529)
free base

>  <CAS> (2,529)
119425-89-7

>  <URL> (2,529)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,530)
7031

>  <Formula> (2,530)
C18H20O5

>  <MolWeight> (2,530)
316.3484

>  <Cat> (2,530)
S3242

>  <Name> (2,530)
Loureirin B

>  <Synonyms> (2,530)
LB, LrB

>  <Target> (2,530)
Calcium Channel,ERK,JNK,PAI-1,Potassium Channel

>  <Form> (2,530)
free base

>  <CAS> (2,530)
119425-90-0

>  <URL> (2,530)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,531)
7032

>  <Formula> (2,531)
C19H24N4O2S

>  <MolWeight> (2,531)
372.48446

>  <Cat> (2,531)
S3244

>  <Name> (2,531)
H3B-120

>  <Synonyms> (2,531)
N/A

>  <Target> (2,531)
CPSase

>  <Form> (2,531)
free base

>  <CAS> (2,531)
2194903-42-7

>  <URL> (2,531)
http://www.selleckchem.com/products/h3b-120.html

$$$$

csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.9495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6180    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,532)
7033

>  <Formula> (2,532)
C14H14O4

>  <MolWeight> (2,532)
246.25856

>  <Cat> (2,532)
S3245

>  <Name> (2,532)
Nodakenetin

>  <Synonyms> (2,532)
NANI

>  <Target> (2,532)
AChR,Aldose Reductase,Apoptosis related,BACE,BChE,Bcl-2,Carbohydrate Metabolism,phosphatase

>  <Form> (2,532)
free base

>  <CAS> (2,532)
495-32-9

>  <URL> (2,532)
http://www.selleckchem.com/products/nodakenetin.html

$$$$

csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14  8  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  1  0  0  0
M  END
>  <Mol_ID> (2,533)
7036

>  <Formula> (2,533)
C20H23NO4

>  <MolWeight> (2,533)
341.40092

>  <Cat> (2,533)
S3249

>  <Name> (2,533)
Corypalmine

>  <Synonyms> (2,533)
(R)-(+)-Corypalmine

>  <Target> (2,533)
PREP

>  <Form> (2,533)
free base

>  <CAS> (2,533)
27313-86-6, 13063-54-2

>  <URL> (2,533)
http://www.selleckchem.com/products/corypalmine.html

$$$$

csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 17  2  1  1  0  0  0
  2 20  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 26  2  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  1  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,534)
7040

>  <Formula> (2,534)
C21H22O12

>  <MolWeight> (2,534)
466.39218

>  <Cat> (2,534)
S3254

>  <Name> (2,534)
Plantagoside

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
Mannosidase

>  <Form> (2,534)
free base

>  <CAS> (2,534)
78708-33-5

>  <URL> (2,534)
http://www.selleckchem.com/products/plantagoside.html

$$$$

csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,535)
7041

>  <Formula> (2,535)
C17H14O6

>  <MolWeight> (2,535)
314.28946

>  <Cat> (2,535)
S3255

>  <Name> (2,535)
Pectolinarigenin

>  <Synonyms> (2,535)
N/A

>  <Target> (2,535)
COX,Lipoxygenase

>  <Form> (2,535)
free base

>  <CAS> (2,535)
520-12-7

>  <URL> (2,535)
http://www.selleckchem.com/products/pectolinarigenin.html

$$$$

csChFnd80/04192409502D

 58 64  0  0  0  0  0  0  0  0999 V2000
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    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,536)
7043

>  <Formula> (2,536)
C38H60O18

>  <MolWeight> (2,536)
804.8722

>  <Cat> (2,536)
S3257

>  <Name> (2,536)
Rebaudioside B

>  <Synonyms> (2,536)
Reb B

>  <Target> (2,536)
Others

>  <Form> (2,536)
free base

>  <CAS> (2,536)
58543-17-2

>  <URL> (2,536)
http://www.selleckchem.com/products/rebaudioside-b.html

$$$$

csChFnd80/04192409502D

 80 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,537)
7044

>  <Formula> (2,537)
C50H80O28

>  <MolWeight> (2,537)
1129.1534

>  <Cat> (2,537)
S3259

>  <Name> (2,537)
Rebaudioside D

>  <Synonyms> (2,537)
Reb D

>  <Target> (2,537)
Others

>  <Form> (2,537)
free base

>  <CAS> (2,537)
63279-13-0

>  <URL> (2,537)
http://www.selleckchem.com/products/rebaudioside-d.html

$$$$

csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,538)
7047

>  <Formula> (2,538)
C16H18O9

>  <MolWeight> (2,538)
354.30872

>  <Cat> (2,538)
S3262

>  <Name> (2,538)
Scopolin

>  <Synonyms> (2,538)
N/A

>  <Target> (2,538)
Sirtuin

>  <Form> (2,538)
free base

>  <CAS> (2,538)
531-44-2

>  <URL> (2,538)
http://www.selleckchem.com/products/scopolin.html

$$$$

csChFnd80/04192409502D

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   15.3347   13.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973   12.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3577    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677    1.1125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6299    1.0865    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5392    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  3 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  2  0  0  0  0
 18  7  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 21  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 30 36  1  1  0  0  0
 35 36  1  1  0  0  0
 30 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 38 40  2  0  0  0  0
 35 41  1  1  0  0  0
 29 42  1  6  0  0  0
 10 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (2,539)
7049

>  <Formula> (2,539)
C30H44K2O16S2

>  <MolWeight> (2,539)
802.98736

>  <Cat> (2,539)
S3264

>  <Name> (2,539)
Atractyloside potassium salt

>  <Synonyms> (2,539)
ATR potassium salt

>  <Target> (2,539)
Chloride Channel,Mitochondrial Metabolism

>  <Form> (2,539)
potassium

>  <CAS> (2,539)
102130-43-8

>  <URL> (2,539)
http://www.selleckchem.com/products/atractyloside-potassium-salt.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1530    4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    6.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    7.1987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3809    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    6.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870    6.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    8.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    5.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  2  0  0  0  0
  5 21  1  6  0  0  0
 13 22  1  6  0  0  0
  3 23  1  1  0  0  0
  4 24  1  1  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (2,540)
7055

>  <Formula> (2,540)
C20H30O3

>  <MolWeight> (2,540)
318.4504

>  <Cat> (2,540)
S3272

>  <Name> (2,540)
Steviol (Hydroxydehydrostevic acid)

>  <Synonyms> (2,540)
Hydroxy Dehydrostevic Acid, NSC 226902

>  <Target> (2,540)
Aquaporin,CFTR

>  <Form> (2,540)
free base

>  <CAS> (2,540)
471-80-7

>  <URL> (2,540)
http://www.selleckchem.com/products/steviol-hydroxydehydrostevic-acid-.html

$$$$

csChFnd80/04192409502D

 38 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,541)
7056

>  <Formula> (2,541)
C30H16O8

>  <MolWeight> (2,541)
504.44324

>  <Cat> (2,541)
S3273

>  <Name> (2,541)
Hypericin

>  <Synonyms> (2,541)
Hyp, HY

>  <Target> (2,541)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (2,541)
free base

>  <CAS> (2,541)
548-04-9

>  <URL> (2,541)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/04192409502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    6.9887    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9694    2.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    4.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    6.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    7.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    8.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    8.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    6.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    9.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3693    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    9.6929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5340   10.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1283   10.9216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4173    9.7093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1143    8.4853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5408    8.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6283    9.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282   10.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    7.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    6.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3955    4.8332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1055    3.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5090    3.6211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2053    4.8406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4993    6.0530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4283   12.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6053    4.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340   12.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    9.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1993    7.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2090    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    1.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  2  0  0  0  0
  5 20  1  0  0  0  0
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 27 22  1  0  0  0  0
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 24 37  1  1  0  0  0
 35 38  1  6  0  0  0
 23 39  1  6  0  0  0
 25 40  1  6  0  0  0
 36 41  1  1  0  0  0
 32  1  1  1  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,542)
7057

>  <Formula> (2,542)
C27H30O16

>  <MolWeight> (2,542)
610.5175

>  <Cat> (2,542)
S3274

>  <Name> (2,542)
Glucosyl-vitexin

>  <Synonyms> (2,542)
Glucosylvitexin

>  <Target> (2,542)
Peroxidases

>  <Form> (2,542)
free base

>  <CAS> (2,542)
76135-82-5

>  <URL> (2,542)
http://www.selleckchem.com/products/glucosyl-vitexin.html

$$$$

csChFnd80/04192409502D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   11.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   14.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   14.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 20  4  1  1  0  0  0
  4 28  1  0  0  0  0
 17  5  1  1  0  0  0
 18  6  1  6  0  0  0
 21  7  1  6  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 29  1  0  0  0  0
 11 33  1  0  0  0  0
 12 30  2  0  0  0  0
 13 34  1  0  0  0  0
 14 39  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,543)
7060

>  <Formula> (2,543)
C27H30O15

>  <MolWeight> (2,543)
594.5181

>  <Cat> (2,543)
S3278

>  <Name> (2,543)
Kaempferol-3-O-neohesperidoside

>  <Synonyms> (2,543)
Kaempferol 3-neohesperidoside

>  <Target> (2,543)
Carbohydrate Metabolism

>  <Form> (2,543)
free base

>  <CAS> (2,543)
32602-81-6

>  <URL> (2,543)
http://www.selleckchem.com/products/kaempferol-3-o-neohesperidoside.html

$$$$

csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3895    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5747    2.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  1  0  0  0
M  END
>  <Mol_ID> (2,544)
7065

>  <Formula> (2,544)
C14H14O4

>  <MolWeight> (2,544)
246.25856

>  <Cat> (2,544)
S3283

>  <Name> (2,544)
Marmesin

>  <Synonyms> (2,544)
S-(+)-Marmesin, (+)-Marmesin, (S)-Marmesin

>  <Target> (2,544)
COX,Lipoxygenase

>  <Form> (2,544)
free base

>  <CAS> (2,544)
13849-08-6

>  <URL> (2,544)
http://www.selleckchem.com/products/marmesin.html

$$$$

csChFnd80/04192409502D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4735   10.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   12.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   11.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    8.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1537    8.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    6.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7762    6.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8166    7.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    8.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941    9.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673   12.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5623    9.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8892    9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    6.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1803    7.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   11.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 23 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 36  1  1  0  0  0
  2 37  1  6  0  0  0
  4 38  1  6  0  0  0
 19 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,545)
7066

>  <Formula> (2,545)
C27H34O12

>  <MolWeight> (2,545)
550.55166

>  <Cat> (2,545)
S3284

>  <Name> (2,545)
Tracheloside

>  <Synonyms> (2,545)
N/A

>  <Target> (2,545)
ERK,phosphatase

>  <Form> (2,545)
free base

>  <CAS> (2,545)
33464-71-0

>  <URL> (2,545)
http://www.selleckchem.com/products/tracheloside.html

$$$$

csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    5.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    4.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,546)
7070

>  <Formula> (2,546)
C11H12O3

>  <MolWeight> (2,546)
192.21118

>  <Cat> (2,546)
S3291

>  <Name> (2,546)
Myristicin

>  <Synonyms> (2,546)
Myristicine

>  <Target> (2,546)
MAO,P450 (e.g. CYP17)

>  <Form> (2,546)
free base

>  <CAS> (2,546)
607-91-0

>  <URL> (2,546)
http://www.selleckchem.com/products/myristicin.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,547)
7075

>  <Formula> (2,547)
C16H12O6

>  <MolWeight> (2,547)
300.26288

>  <Cat> (2,547)
S3296

>  <Name> (2,547)
Hispidulin

>  <Synonyms> (2,547)
Dinatin

>  <Target> (2,547)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (2,547)
free base

>  <CAS> (2,547)
1447-88-7

>  <URL> (2,547)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/04192409502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4323    3.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8242    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    3.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6343    4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    5.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    4.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  1  0  0  0
  7 13  1  1  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
  3 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,548)
7077

>  <Formula> (2,548)
C12H16N2O

>  <MolWeight> (2,548)
204.26824

>  <Cat> (2,548)
S3298

>  <Name> (2,548)
Caulophylline (N-Methylcytisine)

>  <Synonyms> (2,548)
Caulophyllin, NMC

>  <Target> (2,548)
AChR,I¦ÊB/IKK,NF-¦ÊB,Peroxidases

>  <Form> (2,548)
free base

>  <CAS> (2,548)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (2,548)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,549)
7078

>  <Formula> (2,549)
C19H18NO4+

>  <MolWeight> (2,549)
324.35052

>  <Cat> (2,549)
S3299

>  <Name> (2,549)
Demethyleneberberine

>  <Synonyms> (2,549)
DMB

>  <Target> (2,549)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (2,549)
free base

>  <CAS> (2,549)
25459-91-0

>  <URL> (2,549)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,550)
7079

>  <Formula> (2,550)
C21H24O8

>  <MolWeight> (2,550)
404.41046

>  <Cat> (2,550)
S3300

>  <Name> (2,550)
Desoxyrhaponticin

>  <Synonyms> (2,550)
DC, DES

>  <Target> (2,550)
Apoptosis related,Carbohydrate Metabolism,Fatty Acid Synthase

>  <Form> (2,550)
free base

>  <CAS> (2,550)
30197-14-9

>  <URL> (2,550)
http://www.selleckchem.com/products/desoxyrhaponticin.html

$$$$

csChFnd80/04192409502D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,551)
7080

>  <Formula> (2,551)
C25H24O12

>  <MolWeight> (2,551)
516.45086

>  <Cat> (2,551)
S3301

>  <Name> (2,551)
Cynarin

>  <Synonyms> (2,551)
Cynarine

>  <Target> (2,551)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (2,551)
free base

>  <CAS> (2,551)
30964-13-7

>  <URL> (2,551)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/04192409502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.5568    3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.3545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9816    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    4.1645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6664    4.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9900    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    4.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    5.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    5.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    5.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    4.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  1  0  0  0
  3 12  1  6  0  0  0
  6 12  1  6  0  0  0
  3 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,552)
7082

>  <Formula> (2,552)
C15H22O

>  <MolWeight> (2,552)
218.33458

>  <Cat> (2,552)
S3303

>  <Name> (2,552)
Cyperotundone

>  <Synonyms> (2,552)
CYT

>  <Target> (2,552)
Others

>  <Form> (2,552)
free base

>  <CAS> (2,552)
3466-15-7

>  <URL> (2,552)
http://www.selleckchem.com/products/cyperotundone.html

$$$$

csChFnd80/04192409502D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053   10.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2600    6.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  1  0  0  0
  2 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 28 31  1  0  0  0  0
  3 32  1  0  0  0  0
 11 33  1  6  0  0  0
 10 34  1  6  0  0  0
  4 35  1  6  0  0  0
  3 36  1  6  0  0  0
 36 37  2  0  0  0  0
 28 39  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,553)
7084

>  <Formula> (2,553)
C30H46O6

>  <MolWeight> (2,553)
502.68264

>  <Cat> (2,553)
S3305

>  <Name> (2,553)
Medicagenic acid

>  <Synonyms> (2,553)
Castanogenin

>  <Target> (2,553)
Others

>  <Form> (2,553)
free base

>  <CAS> (2,553)
599-07-5

>  <URL> (2,553)
http://www.selleckchem.com/products/medicagenic-acid.html

$$$$

csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,554)
7086

>  <Formula> (2,554)
C16H12O5

>  <MolWeight> (2,554)
284.26348

>  <Cat> (2,554)
S3307

>  <Name> (2,554)
Galangin 3-methyl ether

>  <Synonyms> (2,554)
3-O-Methylgalangin, 3-Methylgalangin

>  <Target> (2,554)
Fungal

>  <Form> (2,554)
free base

>  <CAS> (2,554)
6665-74-3

>  <URL> (2,554)
http://www.selleckchem.com/products/galangin-3-methyl-ether.html

$$$$

csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,555)
7087

>  <Formula> (2,555)
C13H12O9

>  <MolWeight> (2,555)
312.22898

>  <Cat> (2,555)
S3308

>  <Name> (2,555)
Caftaric acid

>  <Synonyms> (2,555)
CA, Caffeoyl tartaric acid

>  <Target> (2,555)
Anti-infection

>  <Form> (2,555)
free base

>  <CAS> (2,555)
67879-58-7

>  <URL> (2,555)
http://www.selleckchem.com/products/caftaric-acid.html

$$$$

csChFnd80/04192409502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,556)
7088

>  <Formula> (2,556)
C6H6N4O2

>  <MolWeight> (2,556)
166.13744

>  <Cat> (2,556)
S6186

>  <Name> (2,556)
3-Methylxanthine

>  <Synonyms> (2,556)
3-MX

>  <Target> (2,556)
PDE

>  <Form> (2,556)
free base

>  <CAS> (2,556)
1076-22-8

>  <URL> (2,556)
http://www.selleckchem.com/products/3-methylxanthine.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2205    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7168    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    4.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    0.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7934    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0795    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.1058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8670    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  9  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,557)
7090

>  <Formula> (2,557)
C9H10N2O5

>  <MolWeight> (2,557)
226.1861

>  <Cat> (2,557)
S6345

>  <Name> (2,557)
3-Nitro-L-tyrosine

>  <Synonyms> (2,557)
3-NT, N-Tyr, MNT

>  <Target> (2,557)
Adrenergic Receptor

>  <Form> (2,557)
free base

>  <CAS> (2,557)
621-44-3

>  <URL> (2,557)
http://www.selleckchem.com/products/3-nitro-l-tyrosine.html

$$$$

csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,558)
7091

>  <Formula> (2,558)
C12H6Cl2O2

>  <MolWeight> (2,558)
253.08084

>  <Cat> (2,558)
S6570

>  <Name> (2,558)
TPI-1

>  <Synonyms> (2,558)
Tyrosine Phosphatase Inhibitor 1

>  <Target> (2,558)
phosphatase

>  <Form> (2,558)
free base

>  <CAS> (2,558)
79756-69-7

>  <URL> (2,558)
http://www.selleckchem.com/products/tpi-1.html

$$$$

csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 31  1  0  0  0  0
 24 27  1  0  0  0  0
 13 21  1  0  0  0  0
  7 13  1  0  0  0  0
  2  3  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,559)
7095

>  <Formula> (2,559)
C27H33ClN2O4

>  <MolWeight> (2,559)
485.01492

>  <Cat> (2,559)
S6760

>  <Name> (2,559)
LM22B-10

>  <Synonyms> (2,559)
N/A

>  <Target> (2,559)
Akt,ERK,Trk receptor

>  <Form> (2,559)
free base

>  <CAS> (2,559)
342777-54-2

>  <URL> (2,559)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/04192409502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  2  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,560)
7099

>  <Formula> (2,560)
C13H15NO3

>  <MolWeight> (2,560)
233.2631

>  <Cat> (2,560)
S6803

>  <Name> (2,560)
1-BCP

>  <Synonyms> (2,560)
Piperonylic acid piperidide

>  <Target> (2,560)
GluR

>  <Form> (2,560)
free base

>  <CAS> (2,560)
34023-62-6

>  <URL> (2,560)
http://www.selleckchem.com/products/1-bcp.html

$$$$

csChFnd80/04192409502D

 33 38  0  0  0  0  0  0  0  0999 V2000
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 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
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M  END
>  <Mol_ID> (2,561)
7100

>  <Formula> (2,561)
C27H24N6

>  <MolWeight> (2,561)
432.51966

>  <Cat> (2,561)
S6811

>  <Name> (2,561)
Miransertib (ARQ-092)

>  <Synonyms> (2,561)
N/A

>  <Target> (2,561)
Akt

>  <Form> (2,561)
free base

>  <CAS> (2,561)
1313881-70-7

>  <URL> (2,561)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/04192409502D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    6.0538    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    0.7559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 22  1  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,562)
7105

>  <Formula> (2,562)
C28H23Cl5N2O2

>  <MolWeight> (2,562)
596.75942

>  <Cat> (2,562)
S6851

>  <Name> (2,562)
RA-190

>  <Synonyms> (2,562)
N/A

>  <Target> (2,562)
Autophagy,p53,Proteasome

>  <Form> (2,562)
free base

>  <CAS> (2,562)
1617495-03-0

>  <URL> (2,562)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/04192409502D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 37  2  0  0  0  0
  8 38  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  2  0  0  0  0
 16 20  1  0  0  0  0
 16 28  2  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 25 29  2  0  0  0  0
 25 37  1  0  0  0  0
 26 30  2  0  0  0  0
 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,563)
7106

>  <Formula> (2,563)
C30H30O8

>  <MolWeight> (2,563)
518.5544

>  <Cat> (2,563)
S6852

>  <Name> (2,563)
Gossypol

>  <Synonyms> (2,563)
BL 193

>  <Target> (2,563)
Apoptosis related,Bcl-2,Dehydrogenase

>  <Form> (2,563)
free base

>  <CAS> (2,563)
303-45-7

>  <URL> (2,563)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/04192409502D

 46 48  0  0  0  0  0  0  0  0999 V2000
    9.9278    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1352   11.3252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228   11.8376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6228    9.4127    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0531    3.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    8.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1106    4.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    7.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    8.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    5.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    5.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9290    7.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    7.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8702    6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8092    5.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5970    5.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7429    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    7.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3829    6.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    6.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3034    7.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1840    5.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    9.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6812    2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    5.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981    7.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6775    7.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6179    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    6.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9290    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3829    7.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1599    8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    9.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227   10.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
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  2 43  1  0  0  0  0
  3 43  1  0  0  0  0
  4 43  1  0  0  0  0
  5 33  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  2  0  0  0  0
 10 18  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 28  2  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 32  2  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 34 35  2  0  0  0  0
 39 40  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Mol_ID> (2,564)
7110

>  <Formula> (2,564)
C29H35F3N8O5S

>  <MolWeight> (2,564)
664.6990096

>  <Cat> (2,564)
S6868

>  <Name> (2,564)
Alflutinib (AST2818) mesylate

>  <Synonyms> (2,564)
Furmonertinib mesylate

>  <Target> (2,564)
EGFR,P450 (e.g. CYP17)

>  <Form> (2,564)
mesylate

>  <CAS> (2,564)
2130958-55-1

>  <URL> (2,564)
https://www.selleckchem.com/products/alflutinib-ast2818-mesylate.html

$$$$

csChFnd80/04192409502D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0524    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4620    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8869    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,565)
7112

>  <Formula> (2,565)
C2H2NNaO3

>  <MolWeight> (2,565)
111.03195

>  <Cat> (2,565)
S6871

>  <Name> (2,565)
Sodium oxamate

>  <Synonyms> (2,565)
SO, oxamate sodium, Aminooxoacetic acid sodium salt, Oxamic acid sodium salt

>  <Target> (2,565)
Apoptosis related,CDK,LDH,ROS

>  <Form> (2,565)
Sodium

>  <CAS> (2,565)
565-73-1

>  <URL> (2,565)
http://www.selleckchem.com/products/sodium-oxamate.html

$$$$

csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,566)
7118

>  <Formula> (2,566)
C6H6N4

>  <MolWeight> (2,566)
134.13864

>  <Cat> (2,566)
S6886

>  <Name> (2,566)
1-Aminobenzotriazole

>  <Synonyms> (2,566)
ABT, 3-Aminobenzotriazole, 1-Benzotriazolylamine, NSC 114498, NSC 656987

>  <Target> (2,566)
Histone Acetyltransferase,P450 (e.g. CYP17),Transferase

>  <Form> (2,566)
free base

>  <CAS> (2,566)
1614-12-6

>  <URL> (2,566)
http://www.selleckchem.com/products/1-aminobenzotriazole.html

$$$$

csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.5252    2.7876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    8.5881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3086    7.2154    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6934    4.7818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    3.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    0.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    6.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    7.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    4.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    3.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316    2.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373    0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,567)
7119

>  <Formula> (2,567)
C18H19ClN4O

>  <MolWeight> (2,567)
342.82266

>  <Cat> (2,567)
S6887

>  <Name> (2,567)
Clozapine N-oxide

>  <Synonyms> (2,567)
CNO

>  <Target> (2,567)
AChR,Dopamine Receptor

>  <Form> (2,567)
free base

>  <CAS> (2,567)
34233-69-7

>  <URL> (2,567)
http://www.selleckchem.com/products/clozapine-n-oxide.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,568)
7121

>  <Formula> (2,568)
C5H6O4

>  <MolWeight> (2,568)
130.09874

>  <Cat> (2,568)
S6889

>  <Name> (2,568)
Monomethyl Fumarate

>  <Synonyms> (2,568)
MMF, Monomethylfumarate, Fumaric acid monomethyl ester, Methyl hydrogen fumarate

>  <Target> (2,568)
Apoptosis related,Autophagy,GPR

>  <Form> (2,568)
free base

>  <CAS> (2,568)
2756-87-8

>  <URL> (2,568)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/04192409502D

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5454    7.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7570    6.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    7.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1822    9.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3946    8.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3946    7.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1822    6.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    9.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 30 31  1  0  0  0  0
 26 29  1  0  0  0  0
 37 38  1  0  0  0  0
 25 37  1  0  0  0  0
 22 23  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,569)
7126

>  <Formula> (2,569)
C33H36N2O3

>  <MolWeight> (2,569)
508.65054

>  <Cat> (2,569)
S6905

>  <Name> (2,569)
MCP110

>  <Synonyms> (2,569)
N/A

>  <Target> (2,569)
Raf,Ras

>  <Form> (2,569)
free base

>  <CAS> (2,569)
521310-51-0

>  <URL> (2,569)
http://www.selleckchem.com/products/mcp110.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,570)
7127

>  <Formula> (2,570)
C10H20O2

>  <MolWeight> (2,570)
172.2646

>  <Cat> (2,570)
S6906

>  <Name> (2,570)
Capric acid

>  <Synonyms> (2,570)
DA, Decanoic acid, Decylic acid

>  <Target> (2,570)
GluR,PPAR

>  <Form> (2,570)
free base

>  <CAS> (2,570)
334-48-5

>  <URL> (2,570)
http://www.selleckchem.com/products/capric-acid.html

$$$$

csChFnd80/04192409502D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.2302    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5670    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7794    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  8 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,571)
7130

>  <Formula> (2,571)
C23H24FN5O2

>  <MolWeight> (2,571)
421.4673632

>  <Cat> (2,571)
S7321

>  <Name> (2,571)
FIPI

>  <Synonyms> (2,571)
5-Fluoro-2-indolyl deschlorohalopemide

>  <Target> (2,571)
Phospholipase (e.g. PLA)

>  <Form> (2,571)
free base

>  <CAS> (2,571)
939055-18-2

>  <URL> (2,571)
http://www.selleckchem.com/products/fipi.html

$$$$

csChFnd80/04192409502D

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.6996    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3462    6.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    6.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    4.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    4.9157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7033    4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    4.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2857    7.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3426    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    4.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3316    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7601    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    4.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5532    4.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
 10  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 16  1  0  0  0  0
  8  7  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,572)
7131

>  <Formula> (2,572)
C22H26N2O4

>  <MolWeight> (2,572)
382.45284

>  <Cat> (2,572)
S7394

>  <Name> (2,572)
MDL-28170

>  <Synonyms> (2,572)
Calpain Inhibitor III

>  <Target> (2,572)
Cysteine Protease

>  <Form> (2,572)
free base

>  <CAS> (2,572)
88191-84-8

>  <URL> (2,572)
http://www.selleckchem.com/products/mdl-28170.html

$$$$

csChFnd80/04192409502D

 46 51  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  6 33  1  0  0  0  0
  6 39  1  0  0  0  0
  7 35  1  0  0  0  0
  7 40  1  0  0  0  0
  8 37  1  0  0  0  0
  9 37  2  0  0  0  0
 10 38  1  0  0  0  0
 10 46  1  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  2  0  0  0  0
 14 35  2  0  0  0  0
 14 38  1  0  0  0  0
 15 36  1  0  0  0  0
 15 38  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
>  <Mol_ID> (2,573)
7138

>  <Formula> (2,573)
C31H25F2N5O7S

>  <MolWeight> (2,573)
649.6213064

>  <Cat> (2,573)
S8590

>  <Name> (2,573)
GSK 2837808A

>  <Synonyms> (2,573)
N/A

>  <Target> (2,573)
Dehydrogenase,LDH

>  <Form> (2,573)
free base

>  <CAS> (2,573)
1445879-21-9

>  <URL> (2,573)
http://www.selleckchem.com/products/gsk-2837808A.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8517    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4226    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7064    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8005    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,574)
7139

>  <Formula> (2,574)
C6H9N3O3

>  <MolWeight> (2,574)
171.15396

>  <Cat> (2,574)
S8620

>  <Name> (2,574)
6-Diazo-5-oxo-L-norleucine

>  <Synonyms> (2,574)
Diazooxonorleucine, 6-Diazo-5-oxo-L-nor-Leucine, L-6-Diazo-5-oxonorleucine, DON

>  <Target> (2,574)
Glutaminase

>  <Form> (2,574)
free base

>  <CAS> (2,574)
157-03-9

>  <URL> (2,574)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/04192409502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,575)
7142

>  <Formula> (2,575)
C18H18F2N2O4

>  <MolWeight> (2,575)
364.3433264

>  <Cat> (2,575)
S8824

>  <Name> (2,575)
EMD638683

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
SGK

>  <Form> (2,575)
free base

>  <CAS> (2,575)
1181770-72-8

>  <URL> (2,575)
http://www.selleckchem.com/products/emd638683.html

$$$$

csChFnd80/04192409502D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.3641   11.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0636    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1512    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    0.6587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    1.3682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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Myc

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free base

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2289690-31-7

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http://www.selleckchem.com/products/myci361.html

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>  <Mol_ID> (2,577)
7147

>  <Formula> (2,577)
C25H16Cl2F6N2O2

>  <MolWeight> (2,577)
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>  <Name> (2,577)
MYCi975

>  <Synonyms> (2,577)
NUCC-0200975

>  <Target> (2,577)
Myc

>  <Form> (2,577)
free base

>  <CAS> (2,577)
2289691-01-4

>  <URL> (2,577)
http://www.selleckchem.com/products/myci975.html

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csChFnd80/04192409502D

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Ras

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free base

>  <CAS> (2,578)
2230836-55-0

>  <URL> (2,578)
http://www.selleckchem.com/products/bi-3406.html

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csChFnd80/04192409502D

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GCN2iB

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>  <Target> (2,579)
Serine/threonin kinase

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free base

>  <CAS> (2,579)
2183470-12-2

>  <URL> (2,579)
http://www.selleckchem.com/products/gcn2ib.html

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csChFnd80/04192409502D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,580)
7152

>  <Formula> (2,580)
C26H40N4O8

>  <MolWeight> (2,580)
536.6178

>  <Cat> (2,580)
S8938

>  <Name> (2,580)
KGA-2727

>  <Synonyms> (2,580)
N/A

>  <Target> (2,580)
SGLT

>  <Form> (2,580)
free base

>  <CAS> (2,580)
666842-36-0

>  <URL> (2,580)
http://www.selleckchem.com/products/kga-2727.html

$$$$

csChFnd80/04192409502D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,581)
7154

>  <Formula> (2,581)
C23H26N6O2S

>  <MolWeight> (2,581)
450.55654

>  <Cat> (2,581)
S8974

>  <Name> (2,581)
GSK2795039

>  <Synonyms> (2,581)
N/A

>  <Target> (2,581)
Apoptosis related,NADPH-oxidase,ROS

>  <Form> (2,581)
free base

>  <CAS> (2,581)
1415925-18-6

>  <URL> (2,581)
http://www.selleckchem.com/products/gsk2795039.html

$$$$

csChFnd80/04192409502D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,582)
7156

>  <Formula> (2,582)
C26H28F3N7O2

>  <MolWeight> (2,582)
527.5414296

>  <Cat> (2,582)
S8976

>  <Name> (2,582)
DCLK1-IN-1

>  <Synonyms> (2,582)
N/A

>  <Target> (2,582)
Serine/threonin kinase

>  <Form> (2,582)
free base

>  <CAS> (2,582)
2222635-15-4

>  <URL> (2,582)
http://www.selleckchem.com/products/dclk1-in-1.html

$$$$

csChFnd80/04192409502D

 47 49  0  0  0  0  0  0  0  0999 V2000
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 27 34  1  0  0  0  0
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M  END
>  <Mol_ID> (2,583)
7158

>  <Formula> (2,583)
C38H47O7PS

>  <MolWeight> (2,583)
678.814341

>  <Cat> (2,583)
S8978

>  <Name> (2,583)
Mitoquinone (MitoQ10) mesylate

>  <Synonyms> (2,583)
MitoQ, Mitoubiquinone

>  <Target> (2,583)
ROS

>  <Form> (2,583)
mesylate

>  <CAS> (2,583)
845959-50-4

>  <URL> (2,583)
http://www.selleckchem.com/products/mitoquinone-mesylate.html

$$$$

csChFnd80/04192409502D

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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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 12 13  1  0  0  0  0
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  7 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,584)
7161

>  <Formula> (2,584)
C15H11FN2

>  <MolWeight> (2,584)
238.2596432

>  <Cat> (2,584)
S8997

>  <Name> (2,584)
680C91

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
IDO/TDO

>  <Form> (2,584)
free base

>  <CAS> (2,584)
163239-22-3

>  <URL> (2,584)
http://www.selleckchem.com/products/680c91.html

$$$$

csChFnd80/04192409502D

 30 35  0  0  0  0  0  0  0  0999 V2000
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  2 18  1  0  0  0  0
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  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
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 13 17  1  0  0  0  0
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 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (2,585)
7163

>  <Formula> (2,585)
C22H13FN2O5

>  <MolWeight> (2,585)
404.3474232

>  <Cat> (2,585)
S9602

>  <Name> (2,585)
Elraglusib

>  <Synonyms> (2,585)
9-ing-41

>  <Target> (2,585)
Apoptosis related,GSK-3

>  <Form> (2,585)
free base

>  <CAS> (2,585)
1034895-42-5

>  <URL> (2,585)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,586)
7164

>  <Formula> (2,586)
C13H16F3N5O

>  <MolWeight> (2,586)
315.2942496

>  <Cat> (2,586)
S9604

>  <Name> (2,586)
IM156

>  <Synonyms> (2,586)
HL156A

>  <Target> (2,586)
AMPK,Apoptosis related,OXPHOS

>  <Form> (2,586)
free base

>  <CAS> (2,586)
1422365-93-2

>  <URL> (2,586)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,587)
7167

>  <Formula> (2,587)
C18H32O3

>  <MolWeight> (2,587)
296.44488

>  <Cat> (2,587)
S9611

>  <Name> (2,587)
ABTL-0812

>  <Synonyms> (2,587)
¦Á-Hydroxylinoleic acid

>  <Target> (2,587)
Akt,Autophagy,mTOR,ROS

>  <Form> (2,587)
free base

>  <CAS> (2,587)
57818-44-7

>  <URL> (2,587)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/04192409502D

 39 44  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
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 27 32  1  0  0  0  0
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 30 35  1  0  0  0  0
 25 27  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 37  1  0  0  0  0
 12 14  1  0  0  0  0
  4 38  1  0  0  0  0
  8 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,588)
7170

>  <Formula> (2,588)
C25H29F2N9O3

>  <MolWeight> (2,588)
541.5530664

>  <Cat> (2,588)
S9639

>  <Name> (2,588)
VX-803 (M4344)

>  <Synonyms> (2,588)
ATR inhibitor 2

>  <Target> (2,588)
ATM/ATR,Chk

>  <Form> (2,588)
free base

>  <CAS> (2,588)
1613191-99-3

>  <URL> (2,588)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$

csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  2  0  0  0  0
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  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 10  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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  7 13  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 20 26  1  0  0  0  0
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 31 32  2  0  0  0  0
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M  END
>  <Mol_ID> (2,589)
7179

>  <Formula> (2,589)
C24H16Cl2O7

>  <MolWeight> (2,589)
487.28564

>  <Cat> (2,589)
S9687

>  <Name> (2,589)
H2DCFDA

>  <Synonyms> (2,589)
DCFH-DA, 2',7'-Dichlorodihydrofluorescein diacetate

>  <Target> (2,589)
ROS

>  <Form> (2,589)
free base

>  <CAS> (2,589)
4091-99-0

>  <URL> (2,589)
http://www.selleckchem.com/products/h2dcfda.html

$$$$

csChFnd80/04192409502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,590)
7183

>  <Formula> (2,590)
C5H5N5

>  <MolWeight> (2,590)
135.1267

>  <Cat> (2,590)
S1981

>  <Name> (2,590)
Adenine

>  <Synonyms> (2,590)
6-Aminopurine

>  <Target> (2,590)
DNA/RNA Synthesis

>  <Form> (2,590)
Free Base

>  <CAS> (2,590)
73-24-5

>  <URL> (2,590)
https://www.selleckchem.com/products/adenine.html

$$$$

csChFnd80/04192409502D

 40 39  0  0  0  0  0  0  0  0999 V2000
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   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,591)
7185

>  <Formula> (2,591)
C20H32N6O12S2

>  <MolWeight> (2,591)
612.63108

>  <Cat> (2,591)
S3743

>  <Name> (2,591)
Oxiglutatione

>  <Synonyms> (2,591)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (2,591)
Others

>  <Form> (2,591)
Free Base

>  <CAS> (2,591)
27025-41-8

>  <URL> (2,591)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/04192409502D

 44 49  0  0  0  0  0  0  0  0999 V2000
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    4.0960    4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    6.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    7.7745    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    4.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    5.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199    9.3165    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2861    6.8299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977    4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    8.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0136    9.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366   10.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    6.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    9.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   10.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947   10.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    7.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   11.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   11.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8182    5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   10.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   11.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   10.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667   10.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208   12.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2091    5.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760    2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   12.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   12.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7548    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   12.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218    0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  2  0  0  0  0
 27 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 38  1  0  0  0  0
 30 31  1  0  0  0  0
 31 39  1  0  0  0  0
 33 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,592)
7186

>  <Formula> (2,592)
C34H32ClFeN4O4

>  <MolWeight> (2,592)
651.94028

>  <Cat> (2,592)
S5645

>  <Name> (2,592)
Hemin

>  <Synonyms> (2,592)
protohemin

>  <Target> (2,592)
Heme Oxygenase

>  <Form> (2,592)
Free Base

>  <CAS> (2,592)
16009-13-5

>  <URL> (2,592)
https://www.selleckchem.com/products/hemin.html

$$$$

csChFnd80/04192409502D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,593)
7187

>  <Formula> (2,593)
C8H7N

>  <MolWeight> (2,593)
117.14788

>  <Cat> (2,593)
S6358

>  <Name> (2,593)
Indole

>  <Synonyms> (2,593)
2,3-Benzopyrrole

>  <Target> (2,593)
Others

>  <Form> (2,593)
Free Base

>  <CAS> (2,593)
120-72-9

>  <URL> (2,593)
https://www.selleckchem.com/products/indole.html

$$$$

csChFnd80/04192409502D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.7766    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    2.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,594)
7188

>  <Formula> (2,594)
C5H5NO

>  <MolWeight> (2,594)
95.0993

>  <Cat> (2,594)
S6360

>  <Name> (2,594)
2-Hydroxypyridine

>  <Synonyms> (2,594)
2-Pyridino, 2-Pyridone

>  <Target> (2,594)
Others

>  <Form> (2,594)
Free Base

>  <CAS> (2,594)
142-08-5

>  <URL> (2,594)
https://www.selleckchem.com/products/2-hydroxypyridine.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,595)
7189

>  <Formula> (2,595)
C7H7NO3

>  <MolWeight> (2,595)
153.13538

>  <Cat> (2,595)
S6361

>  <Name> (2,595)
3-Amino-4-hydroxybenzoic acid

>  <Synonyms> (2,595)
N/A

>  <Target> (2,595)
Others

>  <Form> (2,595)
Free Base

>  <CAS> (2,595)
1571-72-8

>  <URL> (2,595)
https://www.selleckchem.com/products/3-amino-4-hydroxybenzoic-acid.html

$$$$

csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8499    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,596)
7190

>  <Formula> (2,596)
C11H13NO3

>  <MolWeight> (2,596)
207.22582

>  <Cat> (2,596)
S6362

>  <Name> (2,596)
N-Acetyl-L-phenylalanine

>  <Synonyms> (2,596)
N/A

>  <Target> (2,596)
Others

>  <Form> (2,596)
Free Base

>  <CAS> (2,596)
2018-61-3

>  <URL> (2,596)
https://www.selleckchem.com/products/n-acetyl-l-phenylalanine.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2192    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    4.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    0.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,597)
7191

>  <Formula> (2,597)
C7H8O2

>  <MolWeight> (2,597)
124.13722

>  <Cat> (2,597)
S6363

>  <Name> (2,597)
3-Hydroxybenzyl alcohol

>  <Synonyms> (2,597)
N/A

>  <Target> (2,597)
Others

>  <Form> (2,597)
Free Base

>  <CAS> (2,597)
620-24-6

>  <URL> (2,597)
https://www.selleckchem.com/products/3-hydroxybenzyl-alcohol.html

$$$$

csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    4.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,598)
7192

>  <Formula> (2,598)
C11H8O3

>  <MolWeight> (2,598)
188.17942

>  <Cat> (2,598)
S6364

>  <Name> (2,598)
1-Hydroxy-2-naphthoic acid

>  <Synonyms> (2,598)
N/A

>  <Target> (2,598)
Others

>  <Form> (2,598)
Free Base

>  <CAS> (2,598)
86-48-6

>  <URL> (2,598)
https://www.selleckchem.com/products/1-hydroxy-2-naphthoic-acid.html

$$$$

csChFnd80/04192409502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    0.2734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,599)
7202

>  <Formula> (2,599)
C14H14ClNS

>  <MolWeight> (2,599)
263.78566

>  <Cat> (2,599)
S0721

>  <Name> (2,599)
Ticlopidine

>  <Synonyms> (2,599)
Yuclid, Ticlopidinum, Ticlopidina,PCR 5332

>  <Target> (2,599)
Adenosine Receptor,P450 (e.g. CYP17)

>  <Form> (2,599)
Free Base

>  <CAS> (2,599)
55142-85-3

>  <URL> (2,599)
https://www.selleckchem.com/products/ticlopidine.html

$$$$

csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
   19.3627    2.7975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6764    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0979    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3107    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1536    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,600)
7203

>  <Formula> (2,600)
C20H18ClN3O6

>  <MolWeight> (2,600)
431.82642

>  <Cat> (2,600)
S0729

>  <Name> (2,600)
TP0463518

>  <Synonyms> (2,600)
N/A

>  <Target> (2,600)
HIF

>  <Form> (2,600)
Free Base

>  <CAS> (2,600)
1558021-37-6

>  <URL> (2,600)
https://www.selleckchem.com/products/tp0463518.html

$$$$

csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.1741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4521    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8444    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4138    3.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8062    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6291    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,601)
7207

>  <Formula> (2,601)
C16H15N3O

>  <MolWeight> (2,601)
265.3098

>  <Cat> (2,601)
S0759

>  <Name> (2,601)
FPL 62064

>  <Synonyms> (2,601)
N/A

>  <Target> (2,601)
COX,Lipoxygenase

>  <Form> (2,601)
Free Base

>  <CAS> (2,601)
103141-09-9

>  <URL> (2,601)
https://www.selleckchem.com/products/fpl-62064.html

$$$$

csChFnd80/04192409502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4246    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.4332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    4.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685    3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    3.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,602)
7209

>  <Formula> (2,602)
C10H7NO2

>  <MolWeight> (2,602)
173.16808

>  <Cat> (2,602)
S6366

>  <Name> (2,602)
Quinaldic acid

>  <Synonyms> (2,602)
N/A

>  <Target> (2,602)
Others

>  <Form> (2,602)
Free Base

>  <CAS> (2,602)
93-10-7

>  <URL> (2,602)
https://www.selleckchem.com/products/quinaldic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2157    4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,603)
7210

>  <Formula> (2,603)
C7H6O3

>  <MolWeight> (2,603)
138.12074

>  <Cat> (2,603)
S6367

>  <Name> (2,603)
3-Hydroxybenzoic acid

>  <Synonyms> (2,603)
m-Hydroxybenzoic acid, 3-Carboxyphenol, m-Salicylic acid

>  <Target> (2,603)
Others

>  <Form> (2,603)
Free Base

>  <CAS> (2,603)
99-06-9

>  <URL> (2,603)
https://www.selleckchem.com/products/3-hydroxybenzoic-acid.html

$$$$

csChFnd80/04192409502D

 70 77  0  0  0  0  0  0  0  0999 V2000
   12.2908   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   15.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0783   16.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8658   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   17.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8658   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2889   19.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033   17.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5031   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7139   18.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9264   17.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7149   19.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535   16.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4410   15.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4410   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   16.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0159   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   17.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0162   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6535   17.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   13.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8658   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570   10.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4571   12.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658   11.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8658    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5098    8.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2260   10.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8036    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   10.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8036   10.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   11.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6534   11.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,604)
7218

>  <Formula> (2,604)
C48H76O19

>  <MolWeight> (2,604)
957.10564

>  <Cat> (2,604)
S9103

>  <Name> (2,604)
Ginsenoside Ro

>  <Synonyms> (2,604)
Chikusetsusaponin V

>  <Target> (2,604)
Others

>  <Form> (2,604)
Free Base

>  <CAS> (2,604)
34367-04-9

>  <URL> (2,604)
https://www.selleckchem.com/products/ginsenoside-ro.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,605)
7219

>  <Formula> (2,605)
C30H52O26

>  <MolWeight> (2,605)
828.71828

>  <Cat> (2,605)
S9104

>  <Name> (2,605)
Maltopentaose

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
Others

>  <Form> (2,605)
Free Base

>  <CAS> (2,605)
34620-76-3

>  <URL> (2,605)
https://www.selleckchem.com/products/maltopentaose.html

$$$$

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M  END
>  <Mol_ID> (2,606)
7223

>  <Formula> (2,606)
C35H56O8

>  <MolWeight> (2,606)
604.81434

>  <Cat> (2,606)
S9161

>  <Name> (2,606)
Ziyuglycoside II

>  <Synonyms> (2,606)
N/A

>  <Target> (2,606)
Immunology & Inflammation related

>  <Form> (2,606)
Free Base

>  <CAS> (2,606)
35286-59-0

>  <URL> (2,606)
https://www.selleckchem.com/products/ziyuglycoside-ii.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,607)
7226

>  <Formula> (2,607)
C21H24O6

>  <MolWeight> (2,607)
372.41166

>  <Cat> (2,607)
S9187

>  <Name> (2,607)
Phillygenin

>  <Synonyms> (2,607)
Sylvatesmin

>  <Target> (2,607)
LDL

>  <Form> (2,607)
Free Base

>  <CAS> (2,607)
487-39-8

>  <URL> (2,607)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/04192409502D

 61 67  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,608)
7232

>  <Formula> (2,608)
C42H66O16

>  <MolWeight> (2,608)
826.96384

>  <Cat> (2,608)
S9216

>  <Name> (2,608)
Esculentoside A

>  <Synonyms> (2,608)
N/A

>  <Target> (2,608)
Immunology & Inflammation related

>  <Form> (2,608)
Free Base

>  <CAS> (2,608)
65497-07-6

>  <URL> (2,608)
https://www.selleckchem.com/products/esculentoside-a.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,609)
7234

>  <Formula> (2,609)
C19H16ClNO4

>  <MolWeight> (2,609)
357.78764

>  <Cat> (2,609)
S9237

>  <Name> (2,609)
Berberrubine

>  <Synonyms> (2,609)
Beroline, 9-Berberoline

>  <Target> (2,609)
Immunology & Inflammation related

>  <Form> (2,609)
Free Base

>  <CAS> (2,609)
15401-69-1

>  <URL> (2,609)
https://www.selleckchem.com/products/berberrubine.html

$$$$

csChFnd80/04192409502D

 81 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,610)
7239

>  <Formula> (2,610)
C53H90O22

>  <MolWeight> (2,610)
1079.2685

>  <Cat> (2,610)
S9266

>  <Name> (2,610)
Ginsenoside Rc

>  <Synonyms> (2,610)
N/A

>  <Target> (2,610)
Immunology & Inflammation related

>  <Form> (2,610)
Free Base

>  <CAS> (2,610)
11021-14-0

>  <URL> (2,610)
https://www.selleckchem.com/products/ginsenoside-rc.html

$$$$

csChFnd80/04192409502D

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 29 30  1  6  0  0  0
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 39 46  1  0  0  0  0
 71 76  1  6  0  0  0
 19 20  1  6  0  0  0
 73 77  1  6  0  0  0
 47 46  1  6  0  0  0
 75 78  1  0  0  0  0
 47 29  1  0  0  0  0
 67 79  1  1  0  0  0
  8  9  1  6  0  0  0
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 47 33  1  0  0  0  0
  5 81  1  0  0  0  0
 29 48  1  0  0  0  0
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M  END
>  <Mol_ID> (2,611)
7246

>  <Formula> (2,611)
C52H86O22

>  <MolWeight> (2,611)
1063.22604

>  <Cat> (2,611)
S9300

>  <Name> (2,611)
Methylprotodioscin

>  <Synonyms> (2,611)
N/A

>  <Target> (2,611)
Immunology & Inflammation related

>  <Form> (2,611)
Free Base

>  <CAS> (2,611)
54522-52-0

>  <URL> (2,611)
https://www.selleckchem.com/products/methylprotodioscin.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.2659    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4351    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9379    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,612)
7250

>  <Formula> (2,612)
C9H14O

>  <MolWeight> (2,612)
138.20686

>  <Cat> (2,612)
S9334

>  <Name> (2,612)
2-Pentylfuran

>  <Synonyms> (2,612)
2-Amylfuran

>  <Target> (2,612)
Others

>  <Form> (2,612)
Free Base

>  <CAS> (2,612)
3777-69-3

>  <URL> (2,612)
https://www.selleckchem.com/products/2-pentylfuran.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.1357    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5467    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7631    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9901    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2009    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444    0.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,613)
7256

>  <Formula> (2,613)
C11H24O

>  <MolWeight> (2,613)
172.30766

>  <Cat> (2,613)
S9450

>  <Name> (2,613)
1-Undecanol

>  <Synonyms> (2,613)
Undecyl alcohol, 1-Hendecanol

>  <Target> (2,613)
Others

>  <Form> (2,613)
Free Base

>  <CAS> (2,613)
112-42-5

>  <URL> (2,613)
https://www.selleckchem.com/products/1-undecanol.html

$$$$

csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   18.9991    2.8025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.7247    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
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  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,614)
7263

>  <Formula> (2,614)
C21H21Cl2N5OS

>  <MolWeight> (2,614)
462.39534

>  <Cat> (2,614)
S0015

>  <Name> (2,614)
WNK-IN-11

>  <Synonyms> (2,614)
N/A

>  <Target> (2,614)
Serine/threonin kinase

>  <Form> (2,614)
Free Base

>  <CAS> (2,614)
2123489-30-3

>  <URL> (2,614)
https://www.selleckchem.com/products/wnk-in-11.html

$$$$

csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.7699    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1890    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2972    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,615)
7265

>  <Formula> (2,615)
C22H23NO

>  <MolWeight> (2,615)
317.42412

>  <Cat> (2,615)
S0056

>  <Name> (2,615)
(E/Z)-BCI

>  <Synonyms> (2,615)
BCI, NSC 150117

>  <Target> (2,615)
Apoptosis related,phosphatase,ROS

>  <Form> (2,615)
Free Base

>  <CAS> (2,615)
15982-84-0

>  <URL> (2,615)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-Inhibitor-bcl.html

$$$$

csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,616)
7271

>  <Formula> (2,616)
C21H29N5O6S

>  <MolWeight> (2,616)
479.54986

>  <Cat> (2,616)
S0110

>  <Name> (2,616)
APD597

>  <Synonyms> (2,616)
JNJ-38431055

>  <Target> (2,616)
GPR,P450 (e.g. CYP17)

>  <Form> (2,616)
Free Base

>  <CAS> (2,616)
897732-93-3

>  <URL> (2,616)
https://www.selleckchem.com/products/apd597.html

$$$$

csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,617)
7283

>  <Formula> (2,617)
C16H15ClO2

>  <MolWeight> (2,617)
274.7421

>  <Cat> (2,617)
S0155

>  <Name> (2,617)
PDM-11

>  <Synonyms> (2,617)
N/A

>  <Target> (2,617)
AhR

>  <Form> (2,617)
Free Base

>  <CAS> (2,617)
1032508-03-4

>  <URL> (2,617)
https://www.selleckchem.com/products/pdm11.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,618)
7285

>  <Formula> (2,618)
C14H15N3O

>  <MolWeight> (2,618)
241.2884

>  <Cat> (2,618)
S0165

>  <Name> (2,618)
Ampalex (CX-516)

>  <Synonyms> (2,618)
Ampakine CX 516, BDP-12, SPD 420

>  <Target> (2,618)
GluR

>  <Form> (2,618)
Free Base

>  <CAS> (2,618)
154235-83-3

>  <URL> (2,618)
https://www.selleckchem.com/products/cx-516.html

$$$$

csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,619)
7287

>  <Formula> (2,619)
C18H13NO

>  <MolWeight> (2,619)
259.30192

>  <Cat> (2,619)
S0175

>  <Name> (2,619)
DMU2105

>  <Synonyms> (2,619)
N/A

>  <Target> (2,619)
P450 (e.g. CYP17)

>  <Form> (2,619)
Free Base

>  <CAS> (2,619)
1031063-36-1

>  <URL> (2,619)
https://www.selleckchem.com/products/dmu2105.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,620)
7288

>  <Formula> (2,620)
C19H15NO2

>  <MolWeight> (2,620)
289.3279

>  <Cat> (2,620)
S0176

>  <Name> (2,620)
DMU2139

>  <Synonyms> (2,620)
N/A

>  <Target> (2,620)
P450 (e.g. CYP17)

>  <Form> (2,620)
Free Base

>  <CAS> (2,620)
104890-70-2

>  <URL> (2,620)
https://www.selleckchem.com/products/dmu2139.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,621)
7294

>  <Formula> (2,621)
C12H9ClN2O5S

>  <MolWeight> (2,621)
328.72826

>  <Cat> (2,621)
S0267

>  <Name> (2,621)
TRi-1

>  <Synonyms> (2,621)
HUN20688, TXNRD1 inhibitor 1

>  <Target> (2,621)
Thioredoxin Reductase

>  <Form> (2,621)
Free Base

>  <CAS> (2,621)
246020-68-8

>  <URL> (2,621)
https://www.selleckchem.com/products/tri-1.html

$$$$

csChFnd80/04192409502D

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   12.1185    3.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7531    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    0.6104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7549    2.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5250    1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5443    4.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  2  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 14 21  1  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (2,622)
7306

>  <Formula> (2,622)
C22H26N4O3

>  <MolWeight> (2,622)
394.46684

>  <Cat> (2,622)
S0359

>  <Name> (2,622)
T863 (DGAT-3)

>  <Synonyms> (2,622)
N/A

>  <Target> (2,622)
Acyltransferase,Transferase

>  <Form> (2,622)
Free Base

>  <CAS> (2,622)
701232-20-4

>  <URL> (2,622)
https://www.selleckchem.com/products/dgat-3.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    4.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    6.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,623)
7311

>  <Formula> (2,623)
C16H10F2N6O

>  <MolWeight> (2,623)
340.2870064

>  <Cat> (2,623)
S0411

>  <Name> (2,623)
BAM 15

>  <Synonyms> (2,623)
N/A

>  <Target> (2,623)
AMPK,Apoptosis related,Mitochondrial Metabolism

>  <Form> (2,623)
Free Base

>  <CAS> (2,623)
210302-17-3

>  <URL> (2,623)
https://www.selleckchem.com/products/bam-15.html

$$$$

csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4535    6.4791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    7.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0071    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3697    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7324    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    8.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    8.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    7.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,624)
7313

>  <Formula> (2,624)
C22H19N3O2S

>  <MolWeight> (2,624)
389.47016

>  <Cat> (2,624)
S0431

>  <Name> (2,624)
ML281

>  <Synonyms> (2,624)
N/A

>  <Target> (2,624)
Serine/threonin kinase

>  <Form> (2,624)
Free Base

>  <CAS> (2,624)
1404437-62-2

>  <URL> (2,624)
https://www.selleckchem.com/products/ml281.html

$$$$

csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.6115    2.6771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6115    4.3230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6618    4.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6618    2.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4789    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
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  9 23  1  0  0  0  0
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 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,625)
7323

>  <Formula> (2,625)
C18H17ClF2N4O3

>  <MolWeight> (2,625)
410.8023864

>  <Cat> (2,625)
S0497

>  <Name> (2,625)
JNJ-42165279

>  <Synonyms> (2,625)
JNJ-5279

>  <Target> (2,625)
FAAH

>  <Form> (2,625)
Free Base

>  <CAS> (2,625)
1346528-50-4

>  <URL> (2,625)
https://www.selleckchem.com/products/jnj-42165279.html

$$$$

csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
    4.8650    2.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2018    2.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9894    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    2.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4142    2.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    2.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7769    2.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0702    4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  2  0  0  0  0
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  5 19  2  0  0  0  0
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  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 26  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
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 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,626)
7325

>  <Formula> (2,626)
C20H34N4O4

>  <MolWeight> (2,626)
394.50836

>  <Cat> (2,626)
S0766

>  <Name> (2,626)
RHC 80267

>  <Synonyms> (2,626)
U-57908

>  <Target> (2,626)
AChR,COX,Phospholipase (e.g. PLA)

>  <Form> (2,626)
Free Base

>  <CAS> (2,626)
83654-05-1

>  <URL> (2,626)
https://www.selleckchem.com/products/rhc-80267.html

$$$$

csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.7390    4.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    4.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    8.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    6.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    5.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8702    8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8702    6.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048    4.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2702    8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2702    6.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9702    7.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4806    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,627)
7328

>  <Formula> (2,627)
C22H16N2O2

>  <MolWeight> (2,627)
340.37464

>  <Cat> (2,627)
S0775

>  <Name> (2,627)
IRAK4-IN-4

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
cGAS,IRAK

>  <Form> (2,627)
Free Base

>  <CAS> (2,627)
1850276-58-2

>  <URL> (2,627)
https://www.selleckchem.com/products/irak4-in-4.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
   13.5967    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5269    3.8274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469    7.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    5.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083    4.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    3.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938    5.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8015    4.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4991    3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8992    3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200    4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5993    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4991    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8991    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,628)
7333

>  <Formula> (2,628)
C16H11Cl2N3O2S

>  <MolWeight> (2,628)
380.24844

>  <Cat> (2,628)
S0795

>  <Name> (2,628)
O-304

>  <Synonyms> (2,628)
O-304X

>  <Target> (2,628)
AMPK

>  <Form> (2,628)
Free Base

>  <CAS> (2,628)
1261289-04-6

>  <URL> (2,628)
https://www.selleckchem.com/products/o-304.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2195    0.2653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    1.5205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    4.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    5.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    2.3422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7401    3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    4.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    5.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    4.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    6.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370    3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893    3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,629)
7343

>  <Formula> (2,629)
C18H13F2NO3

>  <MolWeight> (2,629)
329.2975264

>  <Cat> (2,629)
S0881

>  <Name> (2,629)
Mitochonic acid 5

>  <Synonyms> (2,629)
MA-5

>  <Target> (2,629)
ERK,Mitophagy,YAP

>  <Form> (2,629)
Free Base

>  <CAS> (2,629)
1354707-41-7

>  <URL> (2,629)
https://www.selleckchem.com/products/mitochonic-acid-5.html

$$$$

csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,630)
7346

>  <Formula> (2,630)
C18H16O5

>  <MolWeight> (2,630)
312.31664

>  <Cat> (2,630)
S0913

>  <Name> (2,630)
4',5,7-Trimethoxyflavone

>  <Synonyms> (2,630)
5,?7,?4'-?Trimethoxyflavone, TMF

>  <Target> (2,630)
Apoptosis related,Caspase,PARP

>  <Form> (2,630)
Free Base

>  <CAS> (2,630)
5631-70-9

>  <URL> (2,630)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/04192409502D

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.4168    4.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6232    4.8734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6232    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    6.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    2.0905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6705    2.7850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    4.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    4.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9001    4.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    4.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    5.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    5.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    8.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137    8.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 26  1  6  0  0  0
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 31 36  1  0  0  0  0
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M  END
>  <Mol_ID> (2,631)
7355

>  <Formula> (2,631)
C29H30O13

>  <MolWeight> (2,631)
586.5407

>  <Cat> (2,631)
S1273

>  <Name> (2,631)
Amarogentin

>  <Synonyms> (2,631)
AG

>  <Target> (2,631)
Akt,AMPK,Apoptosis related,PI3K,Taste Receptor,TNF-alpha

>  <Form> (2,631)
Free Base

>  <CAS> (2,631)
21018-84-8

>  <URL> (2,631)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/04192409502D

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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
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  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,632)
7357

>  <Formula> (2,632)
C13H8O3

>  <MolWeight> (2,632)
212.20082

>  <Cat> (2,632)
S1321

>  <Name> (2,632)
Urolithin B

>  <Synonyms> (2,632)
N/A

>  <Target> (2,632)
Akt,AMPK,ERK,I¦ÊB/IKK,JNK,NF-¦ÊB

>  <Form> (2,632)
Free Base

>  <CAS> (2,632)
1139-83-9

>  <URL> (2,632)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/04192409502D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,633)
7358

>  <Formula> (2,633)
C16H12O3

>  <MolWeight> (2,633)
252.26468

>  <Cat> (2,633)
S1323

>  <Name> (2,633)
7-Methoxyisoflavone

>  <Synonyms> (2,633)
MIF

>  <Target> (2,633)
AMPK

>  <Form> (2,633)
Free Base

>  <CAS> (2,633)
1621-56-3

>  <URL> (2,633)
https://www.selleckchem.com/products/7-methoxyisoflavone.html

$$$$

csChFnd80/04192409502D

 45 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,634)
7361

>  <Formula> (2,634)
C35H36F3N3O4

>  <MolWeight> (2,634)
619.6732496

>  <Cat> (2,634)
S2798

>  <Name> (2,634)
GW6471

>  <Synonyms> (2,634)
N/A

>  <Target> (2,634)
PPAR

>  <Form> (2,634)
Free Base

>  <CAS> (2,634)
880635-03-0 (436159-64-7 deprecated)

>  <URL> (2,634)
https://www.selleckchem.com/products/gw6471.html

$$$$

csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,635)
7362

>  <Formula> (2,635)
C22H23NO

>  <MolWeight> (2,635)
317.42412

>  <Cat> (2,635)
S2837

>  <Name> (2,635)
BCI

>  <Synonyms> (2,635)
(E)-BCI

>  <Target> (2,635)
phosphatase

>  <Form> (2,635)
Free Base

>  <CAS> (2,635)
1245792-51-1

>  <URL> (2,635)
https://www.selleckchem.com/products/bci.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.9367    3.2137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0103    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0103    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4103    1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7419    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,636)
7363

>  <Formula> (2,636)
C18H16O3S

>  <MolWeight> (2,636)
312.38284

>  <Cat> (2,636)
S2937

>  <Name> (2,636)
SYP-5

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
HIF

>  <Form> (2,636)
Free Base

>  <CAS> (2,636)
1384268-04-5

>  <URL> (2,636)
https://www.selleckchem.com/products/syp-5.html

$$$$

csChFnd80/04192409502D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.2267    2.2209    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   20.6005    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.5175    3.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8942    3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    1.7946    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8425    5.2902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.1863    3.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3632    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7549    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    3.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7900    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9351    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    3.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3123    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3997    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1863    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,637)
7364

>  <Formula> (2,637)
C30H36Br2N4O2

>  <MolWeight> (2,637)
644.44044

>  <Cat> (2,637)
S2942

>  <Name> (2,637)
EB-3D

>  <Synonyms> (2,637)
N/A

>  <Target> (2,637)
AMPK,Apoptosis related,Choline kinase

>  <Form> (2,637)
Free Base

>  <CAS> (2,637)
1839150-63-8

>  <URL> (2,637)
https://www.selleckchem.com/products/eb-3d.html

$$$$

csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5069    2.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    6.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    1.6194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    5.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    6.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,638)
7368

>  <Formula> (2,638)
C12H14N2O2

>  <MolWeight> (2,638)
218.25176

>  <Cat> (2,638)
S2985

>  <Name> (2,638)
N-Acetyl-5-hydroxytryptamine

>  <Synonyms> (2,638)
NAS, N-Acetylserotonin, Normelatonin, O-Demethylmelatonin

>  <Target> (2,638)
Trk receptor

>  <Form> (2,638)
Free Base

>  <CAS> (2,638)
1210-83-9

>  <URL> (2,638)
https://www.selleckchem.com/products/n-acetyl-5-hydroxytryptamine.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,639)
7370

>  <Formula> (2,639)
C6H10O3

>  <MolWeight> (2,639)
130.1418

>  <Cat> (2,639)
S2987

>  <Name> (2,639)
4-Methyl-2-oxovaleric acid

>  <Synonyms> (2,639)
Ketoleucine, 4-MOV, KIC, 4-Methyl-2-oxopentanoic acid, alpha-Ketoisocaproic acid, alpha-ketoisocaproate, 2-Oxoisohexanoate

>  <Target> (2,639)
Dehydrogenase,OXPHOS

>  <Form> (2,639)
Free Base

>  <CAS> (2,639)
816-66-0

>  <URL> (2,639)
https://www.selleckchem.com/products/4-methyl-2-oxovaleric-acid.html

$$$$

csChFnd80/04192409502D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.1455    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5934    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.8934    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,640)
7371

>  <Formula> (2,640)
C6H15ClN2O3

>  <MolWeight> (2,640)
198.6479

>  <Cat> (2,640)
S2988

>  <Name> (2,640)
DL-5-Hydroxylysine hydrochloride

>  <Synonyms> (2,640)
N/A

>  <Target> (2,640)
Others

>  <Form> (2,640)
Hydrochloride

>  <CAS> (2,640)
13204-98-3

>  <URL> (2,640)
https://www.selleckchem.com/products/dl-5-hydroxylysine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  7  5  1  6  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,641)
7372

>  <Formula> (2,641)
C6H10N2O4

>  <MolWeight> (2,641)
174.1546

>  <Cat> (2,641)
S2989

>  <Name> (2,641)
N¦Á-Acetyl-L-asparagine

>  <Synonyms> (2,641)
N-Acetylasparagine, (S)-2-acetamido-4-amino-4-oxobutanoic acid

>  <Target> (2,641)
Others

>  <Form> (2,641)
Free Base

>  <CAS> (2,641)
4033-40-3

>  <URL> (2,641)
https://www.selleckchem.com/products/n-acetyl-l-asparagine.html

$$$$

csChFnd80/04192409502D

 11  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,642)
7373

>  <Formula> (2,642)
C4H6O7

>  <MolWeight> (2,642)
166.08624

>  <Cat> (2,642)
S2990

>  <Name> (2,642)
Dihydroxyfumaric acid hydrate

>  <Synonyms> (2,642)
DHF

>  <Target> (2,642)
Others

>  <Form> (2,642)
Hydrate

>  <CAS> (2,642)
199926-38-0

>  <URL> (2,642)
https://www.selleckchem.com/products/dihydroxyfumaric-acid-hydrate.html

$$$$

csChFnd80/04192409502D

 25 23  0  0  0  0  0  0  0  0999 V2000
    3.0520    0.0704    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.3619    3.1892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1907    1.2773    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6175    2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    4.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    2.4578    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    6.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    2.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784    1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    7.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,643)
7374

>  <Formula> (2,643)
C12H22ClN4O6PS

>  <MolWeight> (2,643)
416.818041

>  <Cat> (2,643)
S2991

>  <Name> (2,643)
Thiamine monophosphate chloride dihydrate

>  <Synonyms> (2,643)
Vitamin B1 Monophosphate Chloride, Sineurina, Phosphothiamine

>  <Target> (2,643)
Others

>  <Form> (2,643)
Dihydrate

>  <CAS> (2,643)
273724-21-3

>  <URL> (2,643)
https://www.selleckchem.com/products/thiamine-monophosphate-chloride-dihydrate.html

$$$$

csChFnd80/04192409502D

 11  8  0  0  0  0  0  0  0  0999 V2000
    8.5144    2.1390    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0514    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.0992    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3742    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0117    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,644)
7375

>  <Formula> (2,644)
C3H2Na2O6

>  <MolWeight> (2,644)
180.02392

>  <Cat> (2,644)
S2992

>  <Name> (2,644)
Sodium mesoxalate monohydrate

>  <Synonyms> (2,644)
sodium 2,2-dihydroxymalonate

>  <Target> (2,644)
Others

>  <Form> (2,644)
Monohydrate

>  <CAS> (2,644)
31635-99-1

>  <URL> (2,644)
https://www.selleckchem.com/products/sodium-mesoxalate-monohydrate.html

$$$$

csChFnd80/04192409502D

 15 13  0  0  0  0  0  0  0  0999 V2000
    9.8126    1.4583    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  6  0  0  0
 11  3  1  6  0  0  0
 12  4  1  6  0  0  0
 13  5  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,645)
7376

>  <Formula> (2,645)
C6H9KO8

>  <MolWeight> (2,645)
248.22916

>  <Cat> (2,645)
S2993

>  <Name> (2,645)
D-Saccharic acid potassium salt

>  <Synonyms> (2,645)
Potassium bisaccharate, D-Glucaric acid potassium

>  <Target> (2,645)
Others

>  <Form> (2,645)
Potassium salt

>  <CAS> (2,645)
576-42-1

>  <URL> (2,645)
https://www.selleckchem.com/products/d-saccharic-acid-potassium-salt.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,646)
7377

>  <Formula> (2,646)
C4H9NO2S

>  <MolWeight> (2,646)
135.18476

>  <Cat> (2,646)
S2994

>  <Name> (2,646)
DL-Homocysteine

>  <Synonyms> (2,646)
N/A

>  <Target> (2,646)
Transferase

>  <Form> (2,646)
Free Base

>  <CAS> (2,646)
454-29-5

>  <URL> (2,646)
https://www.selleckchem.com/products/dl-homocysteine.html

$$$$

csChFnd80/04192409502D

  9  7  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  6  3  1  1  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,647)
7378

>  <Formula> (2,647)
C4H11BrN2O2

>  <MolWeight> (2,647)
199.04634

>  <Cat> (2,647)
S2996

>  <Name> (2,647)
L-DAB HBR

>  <Synonyms> (2,647)
L-Dab Hydrobromide, L-2,4-Diaminobutyric acid hydrobromide

>  <Target> (2,647)
GABA Receptor

>  <Form> (2,647)
Hydrobromide

>  <CAS> (2,647)
73143-97-2

>  <URL> (2,647)
https://www.selleckchem.com/products/ldab-hbr.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,648)
7379

>  <Formula> (2,648)
C4H6O6

>  <MolWeight> (2,648)
150.08684

>  <Cat> (2,648)
S2997

>  <Name> (2,648)
DL-Tartaric acid

>  <Synonyms> (2,648)
2,3-Dihydroxysuccinic acid

>  <Target> (2,648)
Others

>  <Form> (2,648)
Free Base

>  <CAS> (2,648)
133-37-9, 526-83-0

>  <URL> (2,648)
https://www.selleckchem.com/products/dl-tartaric-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,649)
7380

>  <Formula> (2,649)
C9H14O

>  <MolWeight> (2,649)
138.20686

>  <Cat> (2,649)
S2998

>  <Name> (2,649)
Isophorone

>  <Synonyms> (2,649)
IPHO

>  <Target> (2,649)
Others

>  <Form> (2,649)
Free Base

>  <CAS> (2,649)
78-59-1

>  <URL> (2,649)
https://www.selleckchem.com/products/isophorone.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,650)
7381

>  <Formula> (2,650)
C10H20O2

>  <MolWeight> (2,650)
172.2646

>  <Cat> (2,650)
S2999

>  <Name> (2,650)
Acetic acid octyl ester

>  <Synonyms> (2,650)
Octyl acetate

>  <Target> (2,650)
Others

>  <Form> (2,650)
Free Base

>  <CAS> (2,650)
112-14-1

>  <URL> (2,650)
https://www.selleckchem.com/products/acetic-acid-octyl-ester.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,651)
7384

>  <Formula> (2,651)
C3H4O4

>  <MolWeight> (2,651)
104.06146

>  <Cat> (2,651)
S3029

>  <Name> (2,651)
Malonic acid

>  <Synonyms> (2,651)
MOA

>  <Target> (2,651)
Others

>  <Form> (2,651)
Free Base

>  <CAS> (2,651)
141-82-2

>  <URL> (2,651)
https://www.selleckchem.com/products/malonic-acid.html

$$$$

csChFnd80/04192409502D

 16 12  0  0  0  0  0  0  0  0999 V2000
    4.4207    5.2890    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.8204    1.3952    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2931    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1004    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    4.2001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1005    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3128    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    1.4002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4632    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1004    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6756    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,652)
7385

>  <Formula> (2,652)
C6H5Na3O7

>  <MolWeight> (2,652)
258.06901

>  <Cat> (2,652)
S3040

>  <Name> (2,652)
Isocitric acid trisodium salt

>  <Synonyms> (2,652)
DL-Isocitric acid trisodium salt

>  <Target> (2,652)
Others

>  <Form> (2,652)
Trisodium salt

>  <CAS> (2,652)
1637-73-6

>  <URL> (2,652)
https://www.selleckchem.com/products/isocitric-acid-trisodium-salt.html

$$$$

csChFnd80/04192409502D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    1.4000    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,653)
7386

>  <Formula> (2,653)
C10H18CaO6S2

>  <MolWeight> (2,653)
338.45432

>  <Cat> (2,653)
S3049

>  <Name> (2,653)
Calcium 2-hydroxy-4-(methylthio)butanoate

>  <Synonyms> (2,653)
N/A

>  <Target> (2,653)
Others

>  <Form> (2,653)
Free Base

>  <CAS> (2,653)
4857-44-7

>  <URL> (2,653)
https://www.selleckchem.com/products/calcium-2-hydroxy-4-methylthio-butanoate.html

$$$$

csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
   14.1487   10.0827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3380    7.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   10.0175    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4198    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5504    3.6212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3380    2.9212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1256    3.6212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8516    2.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8751    5.4478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3380    5.7213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1256    5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    1.4535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8751    3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101    6.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5307    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6800    7.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751    7.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    8.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4849    8.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    4.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    2.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  2  1  6  0  0  0
 25  3  1  6  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  1  0  0  0
 11 17  1  0  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  1  0  0  0
  8 31  1  1  0  0  0
  7 32  1  6  0  0  0
  9 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,654)
7387

>  <Formula> (2,654)
C24H39NaO4

>  <MolWeight> (2,654)
414.55383

>  <Cat> (2,654)
S3069

>  <Name> (2,654)
Deoxycholic acid sodium salt

>  <Synonyms> (2,654)
Sodium Deoxycholate, Sodium Desoxycholate, Cholanoic Acid, ATX-101, Kythera, Belkyra, DCA

>  <Target> (2,654)
GPCR19

>  <Form> (2,654)
Sodium salt

>  <CAS> (2,654)
302-95-4

>  <URL> (2,654)
https://www.selleckchem.com/products/deoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/04192409502D

 35 34  0  0  0  0  0  0  0  0999 V2000
   11.2073    4.9554    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.8171    3.1418    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   14.4269    1.3284    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3977    3.5553    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   17.0016    0.8377    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.6708    0.0163    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1306    6.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    9.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767    9.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    5.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5358    4.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7652    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6492    6.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0985    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1885    3.4233    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4457    2.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    0.8864    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9850    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8689    2.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    6.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    5.4888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    9.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    8.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   10.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    8.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8458    8.5453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0038    7.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2690    7.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5974    6.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    7.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    5.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    6.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    7.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    9.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  2  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
 26  8  1  6  0  0  0
 27  9  1  6  0  0  0
 10 30  1  0  0  0  0
 14 34  2  0  0  0  0
 28 21  1  1  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 32  2  0  0  0  0
 22 33  1  0  0  0  0
 23 31  1  0  0  0  0
 23 35  2  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,655)
7388

>  <Formula> (2,655)
C10H13N5Na3O14P3

>  <MolWeight> (2,655)
589.125913

>  <Cat> (2,655)
S3084

>  <Name> (2,655)
Guanosine 5'-triphosphate trisodium salt

>  <Synonyms> (2,655)
5'-GTP trisodium salt, Guanosine triphosphate, H4GTP

>  <Target> (2,655)
MicroRNA

>  <Form> (2,655)
Trisodium salt

>  <CAS> (2,655)
36051-31-7

>  <URL> (2,655)
https://www.selleckchem.com/products/guanosine-5-triphosphate-trisodium-salt.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,656)
7389

>  <Formula> (2,656)
C4H4O4

>  <MolWeight> (2,656)
116.07216

>  <Cat> (2,656)
S3086

>  <Name> (2,656)
Maleic acid

>  <Synonyms> (2,656)
N/A

>  <Target> (2,656)
Decarboxylase

>  <Form> (2,656)
Free Base

>  <CAS> (2,656)
110-16-7

>  <URL> (2,656)
https://www.selleckchem.com/products/maleic-acid.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,657)
7390

>  <Formula> (2,657)
C7H13NO3S

>  <MolWeight> (2,657)
191.24802

>  <Cat> (2,657)
S3087

>  <Name> (2,657)
N-Acetyl-DL-methionine

>  <Synonyms> (2,657)
N/A

>  <Target> (2,657)
Glutathione

>  <Form> (2,657)
Free Base

>  <CAS> (2,657)
1115-47-5

>  <URL> (2,657)
https://www.selleckchem.com/products/n-acetyl-dl-methionine.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    6.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    3.3394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2417    1.9923    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6716    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    4.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    8.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,658)
7391

>  <Formula> (2,658)
C13H20O3

>  <MolWeight> (2,658)
224.2961

>  <Cat> (2,658)
S3088

>  <Name> (2,658)
(¡À)-Methyl Jasmonate

>  <Synonyms> (2,658)
MeJA, Methyl jasmonate, Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate

>  <Target> (2,658)
Caspase

>  <Form> (2,658)
Free Base

>  <CAS> (2,658)
39924-52-2

>  <URL> (2,658)
https://www.selleckchem.com/products/methyl-jasmonate.html

$$$$

csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,659)
7392

>  <Formula> (2,659)
C12H24O3

>  <MolWeight> (2,659)
216.31716

>  <Cat> (2,659)
S3089

>  <Name> (2,659)
12-Hydroxydodecanoic acid

>  <Synonyms> (2,659)
G12

>  <Target> (2,659)
Others

>  <Form> (2,659)
Free Base

>  <CAS> (2,659)
505-95-3

>  <URL> (2,659)
https://www.selleckchem.com/products/12-hydroxydodecanoic-acid.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,660)
7393

>  <Formula> (2,660)
C6H6O6

>  <MolWeight> (2,660)
174.10824

>  <Cat> (2,660)
S3090

>  <Name> (2,660)
trans-Aconitic acid

>  <Synonyms> (2,660)
TAA

>  <Target> (2,660)
Others

>  <Form> (2,660)
Free Base

>  <CAS> (2,660)
4023-65-8

>  <URL> (2,660)
https://www.selleckchem.com/products/trans-aconitic-acid.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,661)
7394

>  <Formula> (2,661)
C5H8O3

>  <MolWeight> (2,661)
116.11522

>  <Cat> (2,661)
S3091

>  <Name> (2,661)
Methyl acetoacetate

>  <Synonyms> (2,661)
MAA, Acetoacetate methyl ester, Methyl 3-oxobutanoate, Methyl 3-oxobutyrate, Methyl acetoacetate, Methyl acetylacetate

>  <Target> (2,661)
Others

>  <Form> (2,661)
Free Base

>  <CAS> (2,661)
105-45-3

>  <URL> (2,661)
https://www.selleckchem.com/products/methyl-acetoacetate.html

$$$$

csChFnd80/04192409502D

  7  5  0  0  0  0  0  0  0  0999 V2000
    3.6333    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822    1.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,662)
7395

>  <Formula> (2,662)
C2H4O4

>  <MolWeight> (2,662)
92.05076

>  <Cat> (2,662)
S3092

>  <Name> (2,662)
Glyoxylic acid monohydrate

>  <Synonyms> (2,662)
2,2-Dihydroxyacetic acid

>  <Target> (2,662)
Others

>  <Form> (2,662)
Monohydrate

>  <CAS> (2,662)
563-96-2

>  <URL> (2,662)
https://www.selleckchem.com/products/glyoxylic-acid-monohydrate.html

$$$$

csChFnd80/04192409502D

  5  5  0  0  0  0  0  0  0  0999 V2000
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,663)
7396

>  <Formula> (2,663)
C3H4N2

>  <MolWeight> (2,663)
68.07726

>  <Cat> (2,663)
S3093

>  <Name> (2,663)
Pyrazole

>  <Synonyms> (2,663)
1H-pyrazole

>  <Target> (2,663)
Others

>  <Form> (2,663)
Free Base

>  <CAS> (2,663)
288-13-1

>  <URL> (2,663)
https://www.selleckchem.com/products/pyrazole.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  4  1  6  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,664)
7397

>  <Formula> (2,664)
C5H9NO3

>  <MolWeight> (2,664)
131.12986

>  <Cat> (2,664)
S3094

>  <Name> (2,664)
N-Acetyl-L-alanine

>  <Synonyms> (2,664)
NAAL, Ac-Ala-OH

>  <Target> (2,664)
Others

>  <Form> (2,664)
Free Base

>  <CAS> (2,664)
97-69-8

>  <URL> (2,664)
https://www.selleckchem.com/products/n-acetyl-l-alanine.html

$$$$

csChFnd80/04192409502D

 13 11  0  0  0  0  0  0  0  0999 V2000
    2.6587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    5.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    4.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7438    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  9  6  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,665)
7399

>  <Formula> (2,665)
C6H12ClN3O3

>  <MolWeight> (2,665)
209.63078

>  <Cat> (2,665)
S3096

>  <Name> (2,665)
L-Histidine monohydrochloride monohydrate

>  <Synonyms> (2,665)
L-Histidine hydrochloride hydrate, H-His-OH.HCl.H2O

>  <Target> (2,665)
Others

>  <Form> (2,665)
Monohydrate

>  <CAS> (2,665)
5934-29-2

>  <URL> (2,665)
https://www.selleckchem.com/products/l-histidine-monohydrochloride-monohydrate.html

$$$$

csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.9621    2.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    0.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,666)
7400

>  <Formula> (2,666)
C9H10N2

>  <MolWeight> (2,666)
146.1891

>  <Cat> (2,666)
S3097

>  <Name> (2,666)
5,6-Dimethylbenzimidazole

>  <Synonyms> (2,666)
5,6-DMB, Dimezol, Dimedazol, 5,6-Dimethyl-1H-benzo[d]imidazole, 5,6-Dimethyl-1H-benzimidazole

>  <Target> (2,666)
Others

>  <Form> (2,666)
Free Base

>  <CAS> (2,666)
582-60-5

>  <URL> (2,666)
https://www.selleckchem.com/products/5-6-dimethylbenzimidazole.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,667)
7401

>  <Formula> (2,667)
C4H7NO3

>  <MolWeight> (2,667)
117.10328

>  <Cat> (2,667)
S3098

>  <Name> (2,667)
N-Acetylglycine

>  <Synonyms> (2,667)
NAGly, Aceturic acid, Acetamidoacetic acid

>  <Target> (2,667)
Others

>  <Form> (2,667)
Free Base

>  <CAS> (2,667)
543-24-8

>  <URL> (2,667)
https://www.selleckchem.com/products/n-acetylglycine.html

$$$$

csChFnd80/04192409502D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,668)
7402

>  <Formula> (2,668)
C5H8O2

>  <MolWeight> (2,668)
100.11582

>  <Cat> (2,668)
S3099

>  <Name> (2,668)
¦Ä-Valerolactone

>  <Synonyms> (2,668)
Tetrahydro-2H-pyran-2-one, 5-Valerolactone, oxan-2-one

>  <Target> (2,668)
Others

>  <Form> (2,668)
Free Base

>  <CAS> (2,668)
542-28-9

>  <URL> (2,668)
https://www.selleckchem.com/products/5-valerolactone.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  2  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,669)
7403

>  <Formula> (2,669)
C5H10O4

>  <MolWeight> (2,669)
134.1305

>  <Cat> (2,669)
S3101

>  <Name> (2,669)
2-Deoxy-D-ribose

>  <Synonyms> (2,669)
Thyminose, Deoxyribose

>  <Target> (2,669)
Others

>  <Form> (2,669)
Free Base

>  <CAS> (2,669)
533-67-5

>  <URL> (2,669)
https://www.selleckchem.com/products/2-deoxy-d-ribose.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    3.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,670)
7404

>  <Formula> (2,670)
C5H7NO3

>  <MolWeight> (2,670)
129.11398

>  <Cat> (2,670)
S3107

>  <Name> (2,670)
D-Pyroglutamic acid

>  <Synonyms> (2,670)
D-5-Oxoproline, D-Pyr-OH, 5-oxo-D-proline, (R)-5-Oxopyrrolidine-2-carboxylic acid

>  <Target> (2,670)
Others

>  <Form> (2,670)
Free Base

>  <CAS> (2,670)
4042-36-8

>  <URL> (2,670)
https://www.selleckchem.com/products/d-pyroglutamic-acid.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,671)
7405

>  <Formula> (2,671)
C6H8N2

>  <MolWeight> (2,671)
108.14112

>  <Cat> (2,671)
S3108

>  <Name> (2,671)
2,5-Dimethylpyrazine

>  <Synonyms> (2,671)
NSC 49139

>  <Target> (2,671)
Others

>  <Form> (2,671)
Free Base

>  <CAS> (2,671)
123-32-0

>  <URL> (2,671)
https://www.selleckchem.com/products/2-5-dimethylpyrazine.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  7  4  1  1  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,672)
7406

>  <Formula> (2,672)
C8H15NO3

>  <MolWeight> (2,672)
173.2096

>  <Cat> (2,672)
S3109

>  <Name> (2,672)
N-Acetyl-L-leucine

>  <Synonyms> (2,672)
N/A

>  <Target> (2,672)
Others

>  <Form> (2,672)
Free Base

>  <CAS> (2,672)
1188-21-2

>  <URL> (2,672)
https://www.selleckchem.com/products/n-acetyl-l-leucine.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.1806    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,673)
7407

>  <Formula> (2,673)
C8H10ClNO3

>  <MolWeight> (2,673)
203.6229

>  <Cat> (2,673)
S3111

>  <Name> (2,673)
Pyridoxal hydrochloride

>  <Synonyms> (2,673)
HQ

>  <Target> (2,673)
Others

>  <Form> (2,673)
Free Base

>  <CAS> (2,673)
65-22-5

>  <URL> (2,673)
https://www.selleckchem.com/products/pyridoxal-hydrochloride.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,674)
7408

>  <Formula> (2,674)
C4H9NO3

>  <MolWeight> (2,674)
119.11916

>  <Cat> (2,674)
S3118

>  <Name> (2,674)
L-Homoserine

>  <Synonyms> (2,674)
L-Hse

>  <Target> (2,674)
Others

>  <Form> (2,674)
Free Base

>  <CAS> (2,674)
672-15-1

>  <URL> (2,674)
https://www.selleckchem.com/products/l-homoserine.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1673    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    3.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    4.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,675)
7409

>  <Formula> (2,675)
C4H7NO2

>  <MolWeight> (2,675)
101.10388

>  <Cat> (2,675)
S3119

>  <Name> (2,675)
1-Aminocyclopropanecarboxylic acid

>  <Synonyms> (2,675)
N/A

>  <Target> (2,675)
Others

>  <Form> (2,675)
Free Base

>  <CAS> (2,675)
22059-21-8

>  <URL> (2,675)
https://www.selleckchem.com/products/.html

$$$$

csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,676)
7410

>  <Formula> (2,676)
C5H10O

>  <MolWeight> (2,676)
86.1323

>  <Cat> (2,676)
S3123

>  <Name> (2,676)
3-Methyl-2-buten-1-ol

>  <Synonyms> (2,676)
Prenol, Prenyl alcohol, Dimethylallyl alcohol

>  <Target> (2,676)
Others

>  <Form> (2,676)
Free Base

>  <CAS> (2,676)
556-82-1

>  <URL> (2,676)
https://www.selleckchem.com/products/3-methyl-2-buten-1-ol.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,677)
7411

>  <Formula> (2,677)
C3H5NO3

>  <MolWeight> (2,677)
103.0767

>  <Cat> (2,677)
S3125

>  <Name> (2,677)
N-Formylglycine

>  <Synonyms> (2,677)
2-formamidoacetic acid, For-Gly-OH, FGly

>  <Target> (2,677)
Others

>  <Form> (2,677)
Free Base

>  <CAS> (2,677)
2491-15-8

>  <URL> (2,677)
https://www.selleckchem.com/products/n-formylglycine.html

$$$$

csChFnd80/04192409502D

  8  6  0  0  0  0  0  0  0  0999 V2000
    6.1399    1.4390    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,678)
7412

>  <Formula> (2,678)
C4H7NaO3

>  <MolWeight> (2,678)
126.08635

>  <Cat> (2,678)
S3126

>  <Name> (2,678)
Sodium 2-hydroxybutanoate

>  <Synonyms> (2,678)
Sodium 2-hydroxybutyrate, Sodium DL-2-hydroxybutyrate

>  <Target> (2,678)
Others

>  <Form> (2,678)
Sodium

>  <CAS> (2,678)
5094-24-6

>  <URL> (2,678)
https://www.selleckchem.com/products/sodium-2-hydroxybutanoate.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,679)
7413

>  <Formula> (2,679)
C5H4N2O4

>  <MolWeight> (2,679)
156.09626

>  <Cat> (2,679)
S3127

>  <Name> (2,679)
2,4-Dihydroxypyrimidine-5-carboxylic acid

>  <Synonyms> (2,679)
Uracil 5-carboxylic acid, Isoorotic acid, 5-Carboxyuracil

>  <Target> (2,679)
Others

>  <Form> (2,679)
Free Base

>  <CAS> (2,679)
23945-44-0

>  <URL> (2,679)
https://www.selleckchem.com/products/2-4-dihydroxypyrimidine-5-carboxylic-acid.html

$$$$

csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  6  0  0  0
 11  3  1  6  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
 10  7  1  6  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,680)
7414

>  <Formula> (2,680)
C8H15NO6

>  <MolWeight> (2,680)
221.2078

>  <Cat> (2,680)
S3128

>  <Name> (2,680)
N-Acetyl-D-galactosamine

>  <Synonyms> (2,680)
D-N-Acetylgalactosamine

>  <Target> (2,680)
Others

>  <Form> (2,680)
Free Base

>  <CAS> (2,680)
1811-31-0

>  <URL> (2,680)
https://www.selleckchem.com/products/n-acetyl-d-galactosamine.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  6  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,681)
7416

>  <Formula> (2,681)
C4H6O6

>  <MolWeight> (2,681)
150.08684

>  <Cat> (2,681)
S3134

>  <Name> (2,681)
D-(-)-Tartaric acid

>  <Synonyms> (2,681)
D-Tartaric acid

>  <Target> (2,681)
Others

>  <Form> (2,681)
Free Base

>  <CAS> (2,681)
147-71-7

>  <URL> (2,681)
https://www.selleckchem.com/products/d-tartaric-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6328    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.7983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.7981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4247    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,682)
7417

>  <Formula> (2,682)
C8H11NO

>  <MolWeight> (2,682)
137.17904

>  <Cat> (2,682)
S3135

>  <Name> (2,682)
2-Amino-1-phenylethanol

>  <Synonyms> (2,682)
2-APE

>  <Target> (2,682)
Others

>  <Form> (2,682)
Free Base

>  <CAS> (2,682)
7568-93-6

>  <URL> (2,682)
https://www.selleckchem.com/products/2-amino-1-phenylethanol.html

$$$$

csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,683)
7420

>  <Formula> (2,683)
C3H4O3

>  <MolWeight> (2,683)
88.06206

>  <Cat> (2,683)
S3143

>  <Name> (2,683)
Pyruvic acid

>  <Synonyms> (2,683)
Acetylformic acid

>  <Target> (2,683)
ATPase,Casein Kinase,LDH

>  <Form> (2,683)
Free Base

>  <CAS> (2,683)
127-17-3

>  <URL> (2,683)
https://www.selleckchem.com/products/pyruvic-acid.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,684)
7421

>  <Formula> (2,684)
C7H12O4

>  <MolWeight> (2,684)
160.16778

>  <Cat> (2,684)
S3145

>  <Name> (2,684)
Pimelic acid

>  <Synonyms> (2,684)
Heptanedioic acid, 1,5-Pentanedicarboxylic acid, 1,7-Heptanedioic acid

>  <Target> (2,684)
Others

>  <Form> (2,684)
Free Base

>  <CAS> (2,684)
111-16-0

>  <URL> (2,684)
https://www.selleckchem.com/products/pimelic-acid.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,685)
7422

>  <Formula> (2,685)
C5H8O4

>  <MolWeight> (2,685)
132.11462

>  <Cat> (2,685)
S3152

>  <Name> (2,685)
Glutaric acid

>  <Synonyms> (2,685)
GA

>  <Target> (2,685)
Others

>  <Form> (2,685)
Free Base

>  <CAS> (2,685)
110-94-1

>  <URL> (2,685)
https://www.selleckchem.com/products/glutaric-acid.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,686)
7424

>  <Formula> (2,686)
C5H6O4

>  <MolWeight> (2,686)
130.09874

>  <Cat> (2,686)
S3159

>  <Name> (2,686)
Citraconic acid

>  <Synonyms> (2,686)
CA

>  <Target> (2,686)
Others

>  <Form> (2,686)
Free Base

>  <CAS> (2,686)
498-23-7

>  <URL> (2,686)
https://www.selleckchem.com/products/citraconic-acid.html

$$$$

csChFnd80/04192409502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.8033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9958    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    4.4848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0643    3.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1266    2.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    5.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    4.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718    4.1104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    5.5027    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0641    3.9641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5254    2.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    5.5415    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.3550    4.0001    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,687)
7425

>  <Formula> (2,687)
C9H11N2Na2O8P

>  <MolWeight> (2,687)
352.145541

>  <Cat> (2,687)
S3169

>  <Name> (2,687)
2'-Deoxyuridine 5'-monophosphate disodium salt

>  <Synonyms> (2,687)
dUMP

>  <Target> (2,687)
Thymidylate Synthase

>  <Form> (2,687)
Disodium salt

>  <CAS> (2,687)
42155-08-8

>  <URL> (2,687)
https://www.selleckchem.com/products/2-deoxyuridine-5-monophosphate-disodium-salt.html

$$$$

csChFnd80/04192409502D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.4609    3.9897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0433    4.1313    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3115    5.4086    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1284    3.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    5.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537    4.0871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3635    5.3825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5583    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    3.6539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    5.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0676    2.4891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8487    2.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9981    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4560    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
 14  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
 16 12  1  6  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 17  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,688)
7427

>  <Formula> (2,688)
C10H13N2Na2O8P

>  <MolWeight> (2,688)
366.172121

>  <Cat> (2,688)
S3221

>  <Name> (2,688)
Thymidine 5'-monophosphate disodium salt

>  <Synonyms> (2,688)
5'-Thymidylic acid disodium salt

>  <Target> (2,688)
Others

>  <Form> (2,688)
Disodium salt

>  <CAS> (2,688)
33430-62-5

>  <URL> (2,688)
https://www.selleckchem.com/products/thymidine-5-monophosphate-disodium-salt.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2664   11.2258    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    6.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532    7.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    9.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   12.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   11.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   10.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    3.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191    7.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1845    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1884    7.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5167    5.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    8.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
 13  3  1  1  0  0  0
  4 17  1  0  0  0  0
 14  8  1  6  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,689)
7428

>  <Formula> (2,689)
C10H14N5O6P

>  <MolWeight> (2,689)
331.221821

>  <Cat> (2,689)
S3248

>  <Name> (2,689)
2'-Deoxyadenosine 5'-monophosphate

>  <Synonyms> (2,689)
5'-dAMP

>  <Target> (2,689)
Others

>  <Form> (2,689)
Free Base

>  <CAS> (2,689)
653-63-4

>  <URL> (2,689)
https://www.selleckchem.com/products/2-deoxyadenosine-5-monophosphate.html

$$$$

csChFnd80/04192409502D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    5.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    7.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    1.4049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12  7  1  6  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  2  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,690)
7429

>  <Formula> (2,690)
C10H17N5O6

>  <MolWeight> (2,690)
303.27188

>  <Cat> (2,690)
S3266

>  <Name> (2,690)
L-Anserine nitrate salt

>  <Synonyms> (2,690)
N/A

>  <Target> (2,690)
Others

>  <Form> (2,690)
Nitrate salt

>  <CAS> (2,690)
10030-52-1

>  <URL> (2,690)
https://www.selleckchem.com/products/l-anserine-nitrate-salt.html

$$$$

csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.2611    1.1326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    2.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    6.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    6.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    8.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   11.0060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    3.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3903    4.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.4060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0459    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    8.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
 15  9  1  6  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,691)
7430

>  <Formula> (2,691)
C9H14N3O7P

>  <MolWeight> (2,691)
307.197121

>  <Cat> (2,691)
S3268

>  <Name> (2,691)
2'-Deoxycytidine 5'-monophosphate

>  <Synonyms> (2,691)
N/A

>  <Target> (2,691)
Others

>  <Form> (2,691)
Free Base

>  <CAS> (2,691)
1032-65-1

>  <URL> (2,691)
https://www.selleckchem.com/products/2-deoxycytidine-5-monophosphate.html

$$$$

csChFnd80/04192409502D

 14 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.3035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.6035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  6  0  0  0
  5 12  1  1  0  0  0
  6 13  1  1  0  0  0
M  END
>  <Mol_ID> (2,692)
7431

>  <Formula> (2,692)
C6H12O8

>  <MolWeight> (2,692)
212.15468

>  <Cat> (2,692)
S3310

>  <Name> (2,692)
D-(+)-Galacturonic acid monohydrate

>  <Synonyms> (2,692)
D-Galacturonic acid hydrate, d-GalA, D-galUA

>  <Target> (2,692)
Others

>  <Form> (2,692)
Monohydrate

>  <CAS> (2,692)
91510-62-2

>  <URL> (2,692)
https://www.selleckchem.com/products/d-galacturonic-acid-monohydrate.html

$$$$

csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,693)
7432

>  <Formula> (2,693)
C9H10N2

>  <MolWeight> (2,693)
146.1891

>  <Cat> (2,693)
S3311

>  <Name> (2,693)
Myosmine

>  <Synonyms> (2,693)
N/A

>  <Target> (2,693)
AChR

>  <Form> (2,693)
Free Base

>  <CAS> (2,693)
532-12-7

>  <URL> (2,693)
https://www.selleckchem.com/products/myosmine.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,694)
7433

>  <Formula> (2,694)
C4H11O4P

>  <MolWeight> (2,694)
154.101501

>  <Cat> (2,694)
S3312

>  <Name> (2,694)
Diethyl phosphate

>  <Synonyms> (2,694)
DEP, DPF, Diethyl phosphoric acid, diethyl hydrogen phosphate

>  <Target> (2,694)
Interleukins

>  <Form> (2,694)
Phosphate

>  <CAS> (2,694)
598-02-7

>  <URL> (2,694)
https://www.selleckchem.com/products/diethyl-phosphate.html

$$$$

csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0617    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7355    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,695)
7438

>  <Formula> (2,695)
C12H22O2

>  <MolWeight> (2,695)
198.30188

>  <Cat> (2,695)
S3317

>  <Name> (2,695)
cis-3-Hexenyl hexanoate

>  <Synonyms> (2,695)
(Z)-3-hexenyl hexanoate

>  <Target> (2,695)
Others

>  <Form> (2,695)
Free Base

>  <CAS> (2,695)
31501-11-8

>  <URL> (2,695)
https://www.selleckchem.com/products/cis-3-hexenyl-hexanoate.html

$$$$

csChFnd80/04192409502D

 17 14  0  0  0  0  0  0  0  0999 V2000
    2.1703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0242    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4491    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6615    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8740    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0242    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6615    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    7.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,696)
7439

>  <Formula> (2,696)
C8H20N4O5

>  <MolWeight> (2,696)
252.2682

>  <Cat> (2,696)
S3318

>  <Name> (2,696)
N-Acetyl-L-arginine dihydrate

>  <Synonyms> (2,696)
Ac-Arg-OH dihydrate

>  <Target> (2,696)
Others

>  <Form> (2,696)
Dihydrate

>  <CAS> (2,696)
210545-23-6

>  <URL> (2,696)
https://www.selleckchem.com/products/n-acetyl-l-arginine-dihydrate.html

$$$$

csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (2,697)
7440

>  <Formula> (2,697)
C6H10O5

>  <MolWeight> (2,697)
162.1406

>  <Cat> (2,697)
S3319

>  <Name> (2,697)
Levoglucosan

>  <Synonyms> (2,697)
LG, LEV, Leucoglucosan, Glucosan, 1,6-anhydro-b-D-Glucose

>  <Target> (2,697)
Others

>  <Form> (2,697)
Free Base

>  <CAS> (2,697)
498-07-7

>  <URL> (2,697)
https://www.selleckchem.com/products/levoglucosan.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  1  0  0  0
M  END
>  <Mol_ID> (2,698)
7441

>  <Formula> (2,698)
C4H8O3

>  <MolWeight> (2,698)
104.10452

>  <Cat> (2,698)
S3320

>  <Name> (2,698)
(R)-3-Hydroxybutanoic acid

>  <Synonyms> (2,698)
R-3HB, D-3-hydroxybutyric acid

>  <Target> (2,698)
Others

>  <Form> (2,698)
Free Base

>  <CAS> (2,698)
625-72-9

>  <URL> (2,698)
https://www.selleckchem.com/products/r-3-hydroxybutanoic-acid.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,699)
7442

>  <Formula> (2,699)
C7H8N2O

>  <MolWeight> (2,699)
136.15122

>  <Cat> (2,699)
S3321

>  <Name> (2,699)
N-Methylnicotinamide

>  <Synonyms> (2,699)
MNA, Nicotinyl Methylamide, N-Methyl-3-pyridinecarboxamide

>  <Target> (2,699)
Others

>  <Form> (2,699)
Free Base

>  <CAS> (2,699)
114-33-0

>  <URL> (2,699)
https://www.selleckchem.com/products/n-methylnicotinamide.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,700)
7443

>  <Formula> (2,700)
C8H8N2O3

>  <MolWeight> (2,700)
180.16072

>  <Cat> (2,700)
S3322

>  <Name> (2,700)
Nicotinuric acid

>  <Synonyms> (2,700)
NUA

>  <Target> (2,700)
Others

>  <Form> (2,700)
Free Base

>  <CAS> (2,700)
583-08-4

>  <URL> (2,700)
https://www.selleckchem.com/products/nicotinuric-acid.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,701)
7444

>  <Formula> (2,701)
C6H12O3

>  <MolWeight> (2,701)
132.15768

>  <Cat> (2,701)
S3323

>  <Name> (2,701)
2-Hydroxycaproic acid

>  <Synonyms> (2,701)
2-Hydroxyhexanoic acid

>  <Target> (2,701)
Others

>  <Form> (2,701)
Free Base

>  <CAS> (2,701)
6064-63-7

>  <URL> (2,701)
https://www.selleckchem.com/products/2-hydroxycaproic-acid.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    3.1128    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112    3.0552    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,702)
7445

>  <Formula> (2,702)
C10H8NNaO2

>  <MolWeight> (2,702)
197.16579

>  <Cat> (2,702)
S3324

>  <Name> (2,702)
Sodium 2-(1H-indol-3-yl)acetate

>  <Synonyms> (2,702)
3-Indoleacetic acid sodium, Indole-3-acetic acid sodium, 3-IAA sodium

>  <Target> (2,702)
Others

>  <Form> (2,702)
Sodium

>  <CAS> (2,702)
6505-45-9

>  <URL> (2,702)
https://www.selleckchem.com/products/sodium-2-1h-indol-3-ylacetate.html

$$$$

csChFnd80/04192409502D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2167    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    2.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (2,703)
7446

>  <Formula> (2,703)
C3H9NO6S

>  <MolWeight> (2,703)
187.17166

>  <Cat> (2,703)
S3325

>  <Name> (2,703)
L-Cysteic acid monohydrate

>  <Synonyms> (2,703)
CAM

>  <Target> (2,703)
Others

>  <Form> (2,703)
Monohydrate

>  <CAS> (2,703)
23537-25-9

>  <URL> (2,703)
https://www.selleckchem.com/products/l-cysteic-acid-monohydrate.html

$$$$

csChFnd80/04192409502D

 38 36  0  0  0  0  0  0  0  0999 V2000
    1.6170    0.7420    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    5.3669    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.0623    9.5445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.7443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.0319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   10.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    7.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    2.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    8.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    3.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    2.0322    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3621    1.3319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4496    0.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.7443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    5.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.6443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 27  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 29  2  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  2  0  0  0  0
 33  9  1  1  0  0  0
 34 10  1  1  0  0  0
 35 11  1  1  0  0  0
 36 12  1  1  0  0  0
 37 13  1  6  0  0  0
 38 14  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,704)
7447

>  <Formula> (2,704)
C6H16K2O24P6

>  <MolWeight> (2,704)
736.216006

>  <Cat> (2,704)
S3326

>  <Name> (2,704)
Phytic acid dipotassium salt

>  <Synonyms> (2,704)
Phytic acid potassium, IP6 (PS)

>  <Target> (2,704)
BACE

>  <Form> (2,704)
Dipotassium salt

>  <CAS> (2,704)
129832-03-7

>  <URL> (2,704)
https://www.selleckchem.com/products/phytic-acid-dipotassium-salt.html

$$$$

csChFnd80/04192409502D

 26 25  0  0  0  0  0  0  0  0999 V2000
    4.3964   11.2259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   12.4983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.8453   11.6607    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4937    6.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    4.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833    7.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    9.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   12.5581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7287   11.6563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0642   10.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    3.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    1.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    5.6877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6493    7.0877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3145    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3184    7.5227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8882    8.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
 17  5  1  1  0  0  0
 18  6  1  1  0  0  0
  7 21  1  0  0  0  0
  8 25  2  0  0  0  0
 19 13  1  6  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,705)
7448

>  <Formula> (2,705)
C10H13N4Na2O9P

>  <MolWeight> (2,705)
410.184921

>  <Cat> (2,705)
S3327

>  <Name> (2,705)
Disodium 5'-inosinate monohydrate

>  <Synonyms> (2,705)
Inosine 5'-monophosphate disodium salt hydrate

>  <Target> (2,705)
Others

>  <Form> (2,705)
Monohydrate

>  <CAS> (2,705)
352195-40-5

>  <URL> (2,705)
https://www.selleckchem.com/products/disodium-5-inosinate-monohydrate.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,706)
7449

>  <Formula> (2,706)
C6H11NO3S

>  <MolWeight> (2,706)
177.22144

>  <Cat> (2,706)
S3328

>  <Name> (2,706)
N-Formyl-L-methionine

>  <Synonyms> (2,706)
For-Met-OH

>  <Target> (2,706)
Others

>  <Form> (2,706)
Free Base

>  <CAS> (2,706)
4289-98-9

>  <URL> (2,706)
https://www.selleckchem.com/products/n-formyl-l-methionine.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4523    3.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4523    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6067    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838    3.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7377    2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  1  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,707)
7450

>  <Formula> (2,707)
C6H6O6

>  <MolWeight> (2,707)
174.10824

>  <Cat> (2,707)
S3329

>  <Name> (2,707)
(L)-Dehydroascorbic acid

>  <Synonyms> (2,707)
DHA

>  <Target> (2,707)
Others

>  <Form> (2,707)
Free Base

>  <CAS> (2,707)
490-83-5

>  <URL> (2,707)
https://www.selleckchem.com/products/l-dehydroascorbic-acid.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,708)
7451

>  <Formula> (2,708)
C4H5NO3

>  <MolWeight> (2,708)
115.0874

>  <Cat> (2,708)
S3330

>  <Name> (2,708)
Maleamic acid

>  <Synonyms> (2,708)
(Z)-4-Amino-4-oxobut-2-enoic acid

>  <Target> (2,708)
Others

>  <Form> (2,708)
Free Base

>  <CAS> (2,708)
557-24-4

>  <URL> (2,708)
https://www.selleckchem.com/products/maleamic-acid.html

$$$$

csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,709)
7452

>  <Formula> (2,709)
C2H8NO3P

>  <MolWeight> (2,709)
125.063581

>  <Cat> (2,709)
S3331

>  <Name> (2,709)
2-Aminoethylphosphonic acid

>  <Synonyms> (2,709)
2-AEP, (2-Aminoethyl)phosphonic acid

>  <Target> (2,709)
Others

>  <Form> (2,709)
Free Base

>  <CAS> (2,709)
2041-14-7

>  <URL> (2,709)
https://www.selleckchem.com/products/2-aminoethylphosphonic-acid.html

$$$$

csChFnd80/04192409502D

 13 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  3 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,710)
7453

>  <Formula> (2,710)
C6H14ClNO5

>  <MolWeight> (2,710)
215.63206

>  <Cat> (2,710)
S3332

>  <Name> (2,710)
D-Mannosamine hydrochloride

>  <Synonyms> (2,710)
(2S,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride

>  <Target> (2,710)
Others

>  <Form> (2,710)
Hydrochloride

>  <CAS> (2,710)
5505-63-5

>  <URL> (2,710)
https://www.selleckchem.com/products/d-mannosamine-hydrochloride.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.1876    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0377    2.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  2  8  1  6  0  0  0
M  END
>  <Mol_ID> (2,711)
7454

>  <Formula> (2,711)
C4H10O2

>  <MolWeight> (2,711)
90.121

>  <Cat> (2,711)
S3333

>  <Name> (2,711)
(2R,3R)-(-)-2,3-Butanediol

>  <Synonyms> (2,711)
(2R,3R)-Butane-2,3-diol

>  <Target> (2,711)
Others

>  <Form> (2,711)
Free Base

>  <CAS> (2,711)
24347-58-8

>  <URL> (2,711)
https://www.selleckchem.com/products/2r-3r-2-3-butanediol.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,712)
7455

>  <Formula> (2,712)
C4H8O4

>  <MolWeight> (2,712)
120.10392

>  <Cat> (2,712)
S3334

>  <Name> (2,712)
Glycolaldehyde dimer

>  <Synonyms> (2,712)
2,5-Dihydroxy-1,4-dioxane, 1,4-Dioxane-2,5-diol, DD

>  <Target> (2,712)
Others

>  <Form> (2,712)
Free Base

>  <CAS> (2,712)
23147-58-2

>  <URL> (2,712)
https://www.selleckchem.com/products/glycolaldehyde-dimer.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,713)
7456

>  <Formula> (2,713)
C3H4KO6P

>  <MolWeight> (2,713)
206.132321

>  <Cat> (2,713)
S3335

>  <Name> (2,713)
Phospho(enol)pyruvic acid monopotassium salt

>  <Synonyms> (2,713)
Potassium 1-carboxyvinyl hydrogenphosphate

>  <Target> (2,713)
Others

>  <Form> (2,713)
Monopotassium salt

>  <CAS> (2,713)
4265-07-0

>  <URL> (2,713)
https://www.selleckchem.com/products/phosphoenolpyruvic-acid-monopotassium-salt.html

$$$$

csChFnd80/04192409502D

 13 11  0  0  0  0  0  0  0  0999 V2000
    2.1057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8933    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665    1.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    5.4548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  6  0  0  0
  2 11  1  1  0  0  0
M  END
>  <Mol_ID> (2,714)
7458

>  <Formula> (2,714)
C6H13Cl2N3O

>  <MolWeight> (2,714)
214.09292

>  <Cat> (2,714)
S3337

>  <Name> (2,714)
L-Histidinol dihydrochloride

>  <Synonyms> (2,714)
N/A

>  <Target> (2,714)
Others

>  <Form> (2,714)
Dihydrochloride

>  <CAS> (2,714)
1596-64-1

>  <URL> (2,714)
https://www.selleckchem.com/products/l-histidinol-dihydrochloride.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  6  0  0  0
M  END
>  <Mol_ID> (2,715)
7459

>  <Formula> (2,715)
C5H10O5

>  <MolWeight> (2,715)
150.1299

>  <Cat> (2,715)
S3338

>  <Name> (2,715)
D-(-)-Lyxose

>  <Synonyms> (2,715)
D-Lyxose

>  <Target> (2,715)
Others

>  <Form> (2,715)
Free Base

>  <CAS> (2,715)
1114-34-7

>  <URL> (2,715)
https://www.selleckchem.com/products/d-lyxose.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,716)
7460

>  <Formula> (2,716)
C9H10O3

>  <MolWeight> (2,716)
166.1739

>  <Cat> (2,716)
S3339

>  <Name> (2,716)
3-(2-Hydroxyphenyl)propionic acid

>  <Synonyms> (2,716)
Melilotic acid, Melilotate, 2-hydroxybenzenepropanoic acid

>  <Target> (2,716)
Others

>  <Form> (2,716)
Free Base

>  <CAS> (2,716)
495-78-3

>  <URL> (2,716)
https://www.selleckchem.com/products/3-2-hydroxyphenyl-propionic-acid.html

$$$$

csChFnd80/04192409502D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410   10.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,717)
7461

>  <Formula> (2,717)
C16H30O2

>  <MolWeight> (2,717)
254.4082

>  <Cat> (2,717)
S3341

>  <Name> (2,717)
Palmitoleic acid

>  <Synonyms> (2,717)
POA, Palmitoleate

>  <Target> (2,717)
AMPK

>  <Form> (2,717)
Free Base

>  <CAS> (2,717)
373-49-9

>  <URL> (2,717)
https://www.selleckchem.com/products/palmitoleic-acid.html

$$$$

csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    7.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7459    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4483    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4483    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4483    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7483    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8483    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,718)
7462

>  <Formula> (2,718)
C18H34O2

>  <MolWeight> (2,718)
282.46136

>  <Cat> (2,718)
S3342

>  <Name> (2,718)
Petroselinic acid

>  <Synonyms> (2,718)
PSA

>  <Target> (2,718)
Others

>  <Form> (2,718)
Free Base

>  <CAS> (2,718)
593-39-5

>  <URL> (2,718)
https://www.selleckchem.com/products/petroselinic-acid.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  1  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,719)
7463

>  <Formula> (2,719)
C7H14O6

>  <MolWeight> (2,719)
194.18246

>  <Cat> (2,719)
S3343

>  <Name> (2,719)
Methyl ¦Â-D-Galactopyranoside

>  <Synonyms> (2,719)
Methyl beta-D-galactoside, Methylgalactoside

>  <Target> (2,719)
Others

>  <Form> (2,719)
Free Base

>  <CAS> (2,719)
1824-94-8

>  <URL> (2,719)
https://www.selleckchem.com/products/methyl-b-d-galactopyranoside.html

$$$$

csChFnd80/04192409502D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    4.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    9.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6182    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2538    7.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6366    7.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8556    8.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2403    8.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0987    9.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6231    6.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930    1.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,720)
7464

>  <Formula> (2,720)
C14H23N5O7S

>  <MolWeight> (2,720)
405.42672

>  <Cat> (2,720)
S3344

>  <Name> (2,720)
Serotonin creatinine sulfate monohydrate

>  <Synonyms> (2,720)
5-Hydroxytryptamine creatinine sulfate monohydrate

>  <Target> (2,720)
Others

>  <Form> (2,720)
Sulfate monohydrate

>  <CAS> (2,720)
61-47-2

>  <URL> (2,720)
https://www.selleckchem.com/products/serotonin-creatinine-sulfate-monohydrate.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,721)
7465

>  <Formula> (2,721)
C8H16N2O3

>  <MolWeight> (2,721)
188.22424

>  <Cat> (2,721)
S3345

>  <Name> (2,721)
N¦Á-Acetyl-L-lysine

>  <Synonyms> (2,721)
Ac-Lys-OH, N(alpha)-Acetyllysine

>  <Target> (2,721)
Others

>  <Form> (2,721)
Free Base

>  <CAS> (2,721)
1946-82-3

>  <URL> (2,721)
https://www.selleckchem.com/products/na-acetyl-l-lysine.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    4.1003    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,722)
7466

>  <Formula> (2,722)
C7H9ClN2O

>  <MolWeight> (2,722)
172.61216

>  <Cat> (2,722)
S3346

>  <Name> (2,722)
1-Methylnicotinamide chloride

>  <Synonyms> (2,722)
1-MNA, 3-Carbamoyl-1-methylpyridin-1-ium chloride, Trigonellamide chloride

>  <Target> (2,722)
Prostaglandin Receptor

>  <Form> (2,722)
Chloride

>  <CAS> (2,722)
1005-24-9

>  <URL> (2,722)
https://www.selleckchem.com/products/1-methylnicotinamide-chloride.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,723)
7467

>  <Formula> (2,723)
C6H10O4

>  <MolWeight> (2,723)
146.1412

>  <Cat> (2,723)
S3347

>  <Name> (2,723)
3-Methylglutaric acid

>  <Synonyms> (2,723)
MGA, 3MG acid

>  <Target> (2,723)
Others

>  <Form> (2,723)
Free Base

>  <CAS> (2,723)
626-51-7

>  <URL> (2,723)
https://www.selleckchem.com/products/3-methylglutaric-acid.html

$$$$

csChFnd80/04192409502D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.2194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  1  0  0  0
M  END
>  <Mol_ID> (2,724)
7468

>  <Formula> (2,724)
C5H10ClNO4

>  <MolWeight> (2,724)
183.5902

>  <Cat> (2,724)
S3348

>  <Name> (2,724)
O-Acetyl-L-serine hydrochloride

>  <Synonyms> (2,724)
OAS HCl, O-Acetylserine HCl, O-Acetyl-L-serine HCl

>  <Target> (2,724)
Others

>  <Form> (2,724)
Hydrochloride

>  <CAS> (2,724)
66638-22-0

>  <URL> (2,724)
https://www.selleckchem.com/products/o-acetyl-l-serine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4265    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3622    2.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.5141    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3125    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.1905    1.2467    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   10.4078    8.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    8.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    3.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    3.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,725)
7469

>  <Formula> (2,725)
C5H21CaClNO8P

>  <MolWeight> (2,725)
329.726901

>  <Cat> (2,725)
S3349

>  <Name> (2,725)
Phosphocholine chloride calcium salt tetrahydrate

>  <Synonyms> (2,725)
Phosphorylcholine chloride calcium salt tetrahydrate

>  <Target> (2,725)
Others

>  <Form> (2,725)
Calcium salt tetrahydrate

>  <CAS> (2,725)
72556-74-2

>  <URL> (2,725)
https://www.selleckchem.com/products/phosphocholine-chloride-calcium-salt-tetrahydrate.html

$$$$

csChFnd80/04192409502D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3456    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5531    0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7704    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1953    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4027    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6201    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8275    0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0449    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2523    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6771    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8945    0.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6672    2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,726)
7470

>  <Formula> (2,726)
C23H46O2

>  <MolWeight> (2,726)
354.61014

>  <Cat> (2,726)
S3352

>  <Name> (2,726)
Tricosanoic acid

>  <Synonyms> (2,726)
N/A

>  <Target> (2,726)
Others

>  <Form> (2,726)
Free Base

>  <CAS> (2,726)
2433-96-7

>  <URL> (2,726)
https://www.selleckchem.com/products/tricosanoic-acid.html

$$$$

csChFnd80/04192409502D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    0.0600    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,727)
7471

>  <Formula> (2,727)
C4H5LiO3

>  <MolWeight> (2,727)
108.0217

>  <Cat> (2,727)
S3353

>  <Name> (2,727)
Lithium acetoacetate

>  <Synonyms> (2,727)
LiAcAc, Acetoacetic acid lithium salt, Lithium 3-oxobutanoate

>  <Target> (2,727)
Others

>  <Form> (2,727)
Free Base

>  <CAS> (2,727)
3483-11-2

>  <URL> (2,727)
https://www.selleckchem.com/products/lithium-acetoacetate.html

$$$$

csChFnd80/04192409502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,728)
7473

>  <Formula> (2,728)
C2H5O5P

>  <MolWeight> (2,728)
140.031861

>  <Cat> (2,728)
S3356

>  <Name> (2,728)
Phosphonoacetic acid

>  <Synonyms> (2,728)
PAA

>  <Target> (2,728)
Antiviral,DNA/RNA Synthesis

>  <Form> (2,728)
Free Base

>  <CAS> (2,728)
4408-78-0

>  <URL> (2,728)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/04192409502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8281    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,729)
7474

>  <Formula> (2,729)
C18H34O2

>  <MolWeight> (2,729)
282.46136

>  <Cat> (2,729)
S3357

>  <Name> (2,729)
Elaidic acid

>  <Synonyms> (2,729)
N/A

>  <Target> (2,729)
Apoptosis related,ROS

>  <Form> (2,729)
Free Base

>  <CAS> (2,729)
112-79-8

>  <URL> (2,729)
https://www.selleckchem.com/products/elaidic-acid.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,730)
7475

>  <Formula> (2,730)
C6H11NO3

>  <MolWeight> (2,730)
145.15644

>  <Cat> (2,730)
S3358

>  <Name> (2,730)
4-Acetamidobutyric acid

>  <Synonyms> (2,730)
N-acetyl GABA

>  <Target> (2,730)
Others

>  <Form> (2,730)
Free Base

>  <CAS> (2,730)
3025-96-5

>  <URL> (2,730)
https://www.selleckchem.com/products/4-acetamidobutyric-acid.html

$$$$

csChFnd80/04192409502D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0706    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,731)
7476

>  <Formula> (2,731)
C24H38O4

>  <MolWeight> (2,731)
390.55612

>  <Cat> (2,731)
S3360

>  <Name> (2,731)
Bis(2-ethylhexyl) phthalate

>  <Synonyms> (2,731)
Dioctyl phthalate, DOP, Diplast O, ESBO-D 82, Ergoplast FDO, Ergoplast FDO-S, Etalon

>  <Target> (2,731)
DNA/RNA Synthesis

>  <Form> (2,731)
Phthalate

>  <CAS> (2,731)
117-81-7

>  <URL> (2,731)
https://www.selleckchem.com/products/bis-2-ethylhexyl-phthalate.html

$$$$

csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.1287    3.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1287    1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    1.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    2.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4602    3.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2730    1.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4855    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937    1.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    4.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    3.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  6  0  0  0
  5 11  1  6  0  0  0
  4 12  1  1  0  0  0
  6 13  1  1  0  0  0
M  END
>  <Mol_ID> (2,732)
7478

>  <Formula> (2,732)
C6H10O6

>  <MolWeight> (2,732)
178.14

>  <Cat> (2,732)
S3362

>  <Name> (2,732)
D-Gulonic acid ¦Ã-lactone

>  <Synonyms> (2,732)
Gulonolactone, D-Gulono-1,4-lactone, 1,4-D-Gulonolactone

>  <Target> (2,732)
Others

>  <Form> (2,732)
Free Base

>  <CAS> (2,732)
6322-07-2

>  <URL> (2,732)
https://www.selleckchem.com/products/d-gulonic-acid-r-lactone.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
M  END
>  <Mol_ID> (2,733)
7479

>  <Formula> (2,733)
C8H10O

>  <MolWeight> (2,733)
122.1644

>  <Cat> (2,733)
S3365

>  <Name> (2,733)
(S)-(-)-1-Phenylethanol

>  <Synonyms> (2,733)
(S)-1-Phenylethanol, (S)-(-)-Phenylethanol

>  <Target> (2,733)
Others

>  <Form> (2,733)
Free Base

>  <CAS> (2,733)
1445-91-6

>  <URL> (2,733)
https://www.selleckchem.com/products/s-1-phenylethanol.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,734)
7480

>  <Formula> (2,734)
C5H8O4

>  <MolWeight> (2,734)
132.11462

>  <Cat> (2,734)
S3366

>  <Name> (2,734)
Monoethyl malonic acid

>  <Synonyms> (2,734)
Ethyl hydrogen malonate, Monoethyl malonate, 3-Ethoxy-3-oxopropanoic acid

>  <Target> (2,734)
Others

>  <Form> (2,734)
Free Base

>  <CAS> (2,734)
1071-46-1

>  <URL> (2,734)
https://www.selleckchem.com/products/monoethyl-malonic-acid.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.1287    1.9082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1287    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4602    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  1  6  0  0  0
M  END
>  <Mol_ID> (2,735)
7481

>  <Formula> (2,735)
C5H9NO3

>  <MolWeight> (2,735)
131.12986

>  <Cat> (2,735)
S3367

>  <Name> (2,735)
cis-4-Hydroxy-D-proline

>  <Synonyms> (2,735)
H-D-cis-Hyp-OH

>  <Target> (2,735)
Others

>  <Form> (2,735)
Free Base

>  <CAS> (2,735)
2584-71-6

>  <URL> (2,735)
https://www.selleckchem.com/products/cis-4-hydroxy-d-proline.html

$$$$

csChFnd80/04192409502D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1416    2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    3.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3792    4.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0050    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    3.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892    4.1199    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.0815    3.9735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6839    4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145    6.0816    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.8355    5.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5451    7.3606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3935    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    2.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    5.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    5.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    3.0171    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4020    7.4122    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 23  2  0  0  0  0
  9  5  1  1  0  0  0
 11 14  1  1  0  0  0
 13 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END
>  <Mol_ID> (2,736)
7482

>  <Formula> (2,736)
C9H12N2Na2O12P2

>  <MolWeight> (2,736)
448.124842

>  <Cat> (2,736)
S3368

>  <Name> (2,736)
Uridine-5'-diphosphate disodium salt

>  <Synonyms> (2,736)
UDP disodium salt

>  <Target> (2,736)
P2 Receptor

>  <Form> (2,736)
Disodium salt

>  <CAS> (2,736)
27821-45-0

>  <URL> (2,736)
https://www.selleckchem.com/products/uridine-5-diphosphate-disodium-salt.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,737)
7483

>  <Formula> (2,737)
C9H14ClNO2

>  <MolWeight> (2,737)
203.66596

>  <Cat> (2,737)
S3370

>  <Name> (2,737)
3-Methoxytyramine hydrochloride

>  <Synonyms> (2,737)
3-O-methyl Dopamine hydrochloride, 3MT hydrochloride

>  <Target> (2,737)
Others

>  <Form> (2,737)
Hydrochloride

>  <CAS> (2,737)
1477-68-5

>  <URL> (2,737)
https://www.selleckchem.com/products/3-methoxytyramine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  3 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 14  1  0  0  0  0
  4 15  1  1  0  0  0
M  END
>  <Mol_ID> (2,738)
7484

>  <Formula> (2,738)
C8H15NO6

>  <MolWeight> (2,738)
221.2078

>  <Cat> (2,738)
S3371

>  <Name> (2,738)
N-Acetyl-D-mannosamine

>  <Synonyms> (2,738)
ManNAc, N-acetyl-beta-mannosamine

>  <Target> (2,738)
Others

>  <Form> (2,738)
Free Base

>  <CAS> (2,738)
7772-94-3

>  <URL> (2,738)
https://www.selleckchem.com/products/n-acetyl-d-mannosamine.html

$$$$

csChFnd80/04192409502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
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  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,739)
7488

>  <Formula> (2,739)
C17H20N6O2S

>  <MolWeight> (2,739)
372.4447

>  <Cat> (2,739)
S6517

>  <Name> (2,739)
GNE-493

>  <Synonyms> (2,739)
N/A

>  <Target> (2,739)
mTOR,PI3K

>  <Form> (2,739)
Free Base

>  <CAS> (2,739)
1033735-94-2

>  <URL> (2,739)
https://www.selleckchem.com/products/gne-493.html

$$$$

csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,740)
7497

>  <Formula> (2,740)
C22H27ClN4O5

>  <MolWeight> (2,740)
462.92658

>  <Cat> (2,740)
S6921

>  <Name> (2,740)
Dorzagliatin

>  <Synonyms> (2,740)
HMS-5552, RO-5305552, Sinogliatin

>  <Target> (2,740)
Carbohydrate Metabolism

>  <Form> (2,740)
Free Base

>  <CAS> (2,740)
1191995-00-2

>  <URL> (2,740)
https://www.selleckchem.com/products/dorzagliatin.html

$$$$

csChFnd80/04192409502D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,741)
7500

>  <Formula> (2,741)
C24H25N7

>  <MolWeight> (2,741)
411.5022

>  <Cat> (2,741)
S6926

>  <Name> (2,741)
GNF351

>  <Synonyms> (2,741)
N/A

>  <Target> (2,741)
AhR

>  <Form> (2,741)
Free Base

>  <CAS> (2,741)
1227634-69-6

>  <URL> (2,741)
https://www.selleckchem.com/products/gnf351.html

$$$$

csChFnd80/04192409502D

  1  0  0  0  0  0  0  0  0  0999 V2000
  244.4750 -169.8500    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No Structure
M  END
>  <Mol_ID> (2,742)
7505

>  <Formula> (2,742)
R

>  <Cat> (2,742)
S6955

>  <Name> (2,742)
Insulin (human)

>  <Synonyms> (2,742)
Insulin regular

>  <Target> (2,742)
IGF-1R

>  <Form> (2,742)
Free Base

>  <CAS> (2,742)
11061-68-0

>  <URL> (2,742)
https://www.selleckchem.com/products/insulin.html

$$$$

csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,743)
7508

>  <Formula> (2,743)
C23H39NO4

>  <MolWeight> (2,743)
393.56006

>  <Cat> (2,743)
S6959

>  <Name> (2,743)
Perhexiline maleate

>  <Synonyms> (2,743)
N/A

>  <Target> (2,743)
CPT

>  <Form> (2,743)
Maleate

>  <CAS> (2,743)
6724-53-4

>  <URL> (2,743)
https://www.selleckchem.com/products/perhexiline-maleate.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
  3 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 26 27  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,744)
7509

>  <Formula> (2,744)
C26H28N6

>  <MolWeight> (2,744)
424.54072

>  <Cat> (2,744)
S6962

>  <Name> (2,744)
TPEN

>  <Synonyms> (2,744)
TPEDA

>  <Target> (2,744)
Apoptosis related,NOS

>  <Form> (2,744)
Free Base

>  <CAS> (2,744)
16858-02-9

>  <URL> (2,744)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.1550    5.8533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5299    3.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,745)
7511

>  <Formula> (2,745)
C14H20N6O5S

>  <MolWeight> (2,745)
384.4108

>  <Cat> (2,745)
S7868

>  <Name> (2,745)
S-Adenosyl-L-homocysteine (SAH)

>  <Synonyms> (2,745)
S-Adenosylhomocysteine, AdoHcy, Formycinylhomocysteine

>  <Target> (2,745)
Histone Methyltransferase

>  <Form> (2,745)
Free Base

>  <CAS> (2,745)
979-92-0

>  <URL> (2,745)
https://www.selleckchem.com/products/s-adenosyl-l-homocysteine.html

$$$$

csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 21 28  2  0  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (2,746)
7514

>  <Formula> (2,746)
C23H25FN2O3

>  <MolWeight> (2,746)
396.4546032

>  <Cat> (2,746)
S8919

>  <Name> (2,746)
LY-3381916

>  <Synonyms> (2,746)
IDO1-IN-5

>  <Target> (2,746)
IDO/TDO

>  <Form> (2,746)
Free Base

>  <CAS> (2,746)
2166616-75-5

>  <URL> (2,746)
https://www.selleckchem.com/products/ly-3381916.html

$$$$

csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.5743    6.6096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219    1.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  3  1  1  0  0  0
  4 11  1  0  0  0  0
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  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
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 11 10  1  6  0  0  0
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 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
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  6 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,747)
7517

>  <Formula> (2,747)
C18H21FN2O2

>  <MolWeight> (2,747)
316.3699432

>  <Cat> (2,747)
S8957

>  <Name> (2,747)
Navoximod

>  <Synonyms> (2,747)
GDC-0919, NLG-919

>  <Target> (2,747)
IDO/TDO

>  <Form> (2,747)
Free Base

>  <CAS> (2,747)
1402837-78-8

>  <URL> (2,747)
https://www.selleckchem.com/products/navoximod.html

$$$$

csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,748)
7521

>  <Formula> (2,748)
C22H23ClN2O2

>  <MolWeight> (2,748)
382.88322

>  <Cat> (2,748)
S9636

>  <Name> (2,748)
DRB18

>  <Synonyms> (2,748)
N/A

>  <Target> (2,748)
GLUT

>  <Form> (2,748)
Free Base

>  <CAS> (2,748)
unknown

>  <URL> (2,748)
https://www.selleckchem.com/products/drb18.html

$$$$

csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,749)
7523

>  <Formula> (2,749)
C14H12N2O4S2

>  <MolWeight> (2,749)
336.38608

>  <Cat> (2,749)
S9645

>  <Name> (2,749)
CBR-5884

>  <Synonyms> (2,749)
N/A

>  <Target> (2,749)
Dehydrogenase

>  <Form> (2,749)
Free Base

>  <CAS> (2,749)
681159-27-3

>  <URL> (2,749)
https://www.selleckchem.com/products/cbr-5884.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,750)
7524

>  <Formula> (2,750)
C17H16N4O4

>  <MolWeight> (2,750)
340.33334

>  <Cat> (2,750)
S9656

>  <Name> (2,750)
Enarodustat (JTZ-951)

>  <Synonyms> (2,750)
N/A

>  <Target> (2,750)
HIF

>  <Form> (2,750)
Free Base

>  <CAS> (2,750)
1262132-81-9

>  <URL> (2,750)
https://www.selleckchem.com/products/enarodustat.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,751)
7526

>  <Formula> (2,751)
C141H185N35O40S2

>  <MolWeight> (2,751)
3074.3181

>  <Cat> (2,751)
S9666

>  <Name> (2,751)
DX600

>  <Synonyms> (2,751)
N/A

>  <Target> (2,751)
ACE

>  <Form> (2,751)
Free Base

>  <CAS> (2,751)
478188-26-0

>  <URL> (2,751)
https://www.selleckchem.com/products/dx600.html

$$$$

csChFnd80/04192409502D

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 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,752)
7528

>  <Formula> (2,752)
C25H29NO4S

>  <MolWeight> (2,752)
439.56706

>  <Cat> (2,752)
S9674

>  <Name> (2,752)
Saroglitazar

>  <Synonyms> (2,752)
Lipaglyn, ZYH1

>  <Target> (2,752)
PPAR

>  <Form> (2,752)
Free Base

>  <CAS> (2,752)
495399-09-2

>  <URL> (2,752)
https://www.selleckchem.com/products/saroglitazar.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,753)
7531

>  <Formula> (2,753)
C19H12N2O

>  <MolWeight> (2,753)
284.31138

>  <Cat> (2,753)
S9682

>  <Name> (2,753)
FICZ

>  <Synonyms> (2,753)
6-Formylindolo[3,2-b]carbazole

>  <Target> (2,753)
AhR

>  <Form> (2,753)
Free Base

>  <CAS> (2,753)
172922-91-7

>  <URL> (2,753)
https://www.selleckchem.com/products/ficz.html

$$$$

csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 21 22  2  0  0  0  0
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  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,754)
7532

>  <Formula> (2,754)
C12H8N4O6S

>  <MolWeight> (2,754)
336.28012

>  <Cat> (2,754)
S9686

>  <Name> (2,754)
NBQX (FG9202)

>  <Synonyms> (2,754)
NNC 079202

>  <Target> (2,754)
GluR

>  <Form> (2,754)
Free Base

>  <CAS> (2,754)
118876-58-7

>  <URL> (2,754)
https://www.selleckchem.com/products/nbqx.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,755)
7534

>  <Formula> (2,755)
C20H14ClNO2S

>  <MolWeight> (2,755)
367.84866

>  <Cat> (2,755)
S9695

>  <Name> (2,755)
iHAP1

>  <Synonyms> (2,755)
N/A

>  <Target> (2,755)
Microtubule Associated

>  <Form> (2,755)
Free Base

>  <CAS> (2,755)
105925-39-1

>  <URL> (2,755)
https://www.selleckchem.com/products/ihap1.html

$$$$

csChFnd80/04192409502D

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 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (2,756)
7535

>  <Formula> (2,756)
C29H36F3N3O8S

>  <MolWeight> (2,756)
643.6716496

>  <Cat> (2,756)
S9698

>  <Name> (2,756)
Ezatiostat

>  <Synonyms> (2,756)
TER199, TLK199, Telintra

>  <Target> (2,756)
Apoptosis related,ERK,JNK,Transferase

>  <Form> (2,756)
Free Base

>  <CAS> (2,756)
168682-53-9

>  <URL> (2,756)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.7324    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,757)
7536

>  <Formula> (2,757)
C16H16N2O6

>  <MolWeight> (2,757)
332.30804

>  <Cat> (2,757)
S9699

>  <Name> (2,757)
Desidustat

>  <Synonyms> (2,757)
ZYAN1, ZYAN1-1001

>  <Target> (2,757)
HIF

>  <Form> (2,757)
Free Base

>  <CAS> (2,757)
1616690-16-4

>  <URL> (2,757)
https://www.selleckchem.com/products/desidustat.html

$$$$

csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6472    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4965    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    3.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  5  9  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,758)
7537

>  <Formula> (2,758)
C17H18O2

>  <MolWeight> (2,758)
254.32362

>  <Cat> (2,758)
S9700

>  <Name> (2,758)
Tapinarof

>  <Synonyms> (2,758)
GSK2894512, Benvitimod, WBI 1001, DHPS, DMVT 505

>  <Target> (2,758)
AhR,Apoptosis related

>  <Form> (2,758)
Free Base

>  <CAS> (2,758)
79338-84-4

>  <URL> (2,758)
https://www.selleckchem.com/products/tapinarof.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.1959    2.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105    3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245    2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0133    1.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    4.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    2.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    5.5051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861    4.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    4.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    2.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    5.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    6.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    7.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    8.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    9.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    6.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    9.9885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    7.3260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 17 18  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,759)
7539

>  <Formula> (2,759)
C17H18Cl2N6

>  <MolWeight> (2,759)
377.27102

>  <Cat> (2,759)
S9703

>  <Name> (2,759)
IACS-13909

>  <Synonyms> (2,759)
BBP-398

>  <Target> (2,759)
phosphatase

>  <Form> (2,759)
Free Base

>  <CAS> (2,759)
2160546-07-4

>  <URL> (2,759)
https://www.selleckchem.com/products/iacs-13909.html

$$$$

csChFnd80/04192409502D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.6350    4.2508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4645    4.9265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6350    2.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8481    4.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4645    6.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    2.1184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8463    2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    7.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3349    4.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5473    4.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    2.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598    7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9722    6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 12 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,760)
7540

>  <Formula> (2,760)
C19H32N4O11

>  <MolWeight> (2,760)
492.47758

>  <Cat> (2,760)
S9709

>  <Name> (2,760)
Muramyl dipeptide

>  <Synonyms> (2,760)
MDP

>  <Target> (2,760)
RUNX

>  <Form> (2,760)
Free Base

>  <CAS> (2,760)
53678-77-6

>  <URL> (2,760)
https://www.selleckchem.com/products/muramyl-dipeptide.html

$$$$

csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6997    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2748    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1001    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.5499    3.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    0.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 10  1  0  0  0  0
  4  7  1  0  0  0  0
  2 14  1  1  0  0  0
M  END
>  <Mol_ID> (2,761)
7545

>  <Formula> (2,761)
C8H18N2O3S

>  <MolWeight> (2,761)
222.30512

>  <Cat> (2,761)
S9728

>  <Name> (2,761)
BSO (L-Buthionine-(S,R)-sulfoximine)

>  <Synonyms> (2,761)
L-Buthionine sulfoximine, l-BSO

>  <Target> (2,761)
¦ÃGCS

>  <Form> (2,761)
Free Base

>  <CAS> (2,761)
83730-53-4

>  <URL> (2,761)
https://www.selleckchem.com/products/bso-l-buthionine-s-r-sulfoximine.html

$$$$

csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    5.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,762)
7548

>  <Formula> (2,762)
C18H18N2S

>  <MolWeight> (2,762)
294.41392

>  <Cat> (2,762)
S9785

>  <Name> (2,762)
Fatostatin

>  <Synonyms> (2,762)
125B11

>  <Target> (2,762)
Apoptosis related,Fatty Acid Synthase,SREBP

>  <Form> (2,762)
Free Base

>  <CAS> (2,762)
125256-00-0

>  <URL> (2,762)
https://www.selleckchem.com/products/fatostatin.html

$$$$

csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
   15.7846    4.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8008    9.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0692    6.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2790    9.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8008    6.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0692    8.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 24 13  1  1  0  0  0
 13 31  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,763)
7550

>  <Formula> (2,763)
C20H23N7O7

>  <MolWeight> (2,763)
473.43932

>  <Cat> (2,763)
S5790

>  <Name> (2,763)
Folinic acid

>  <Synonyms> (2,763)
Leucovorin

>  <Target> (2,763)
Thymidylate Synthase

>  <Form> (2,763)
Free Base

>  <CAS> (2,763)
58-05-9

>  <URL> (2,763)
http://www.selleckchem.com/products/folinic-acid.html

$$$$

csChFnd80/04192409502D

202204  0  0  0  0  0  0  0  0999 V2000
    8.5120   28.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   29.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   29.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   30.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   26.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9368   27.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1493   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   28.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   27.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   25.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   24.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120   27.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   24.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617   23.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493   25.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493   22.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9990   22.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7866   23.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7866   24.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741   22.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741   25.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7866   27.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9990   26.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2114   27.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9990   25.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2114   28.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7866   28.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6363   27.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6363   28.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4239   26.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4239   29.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0612   27.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2736   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0612   28.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6363   31.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   30.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0612   31.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   29.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0612   33.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6363   33.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   33.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   35.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0612   35.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4861   33.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4861   31.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6985   30.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2736   30.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6985   29.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6985   33.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2736   33.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3358   31.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1234   30.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1234   29.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   31.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   28.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   30.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7607   31.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   29.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1234   26.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3358   27.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5482   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3358   28.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7607   27.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1234   25.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   27.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9731   25.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.7607   24.6403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.7607   23.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   25.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9731   22.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9731   26.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1855   24.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   21.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3358   20.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5482   22.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3358   19.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6985   21.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   20.4403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   29.1234   21.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6985   22.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9109   23.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4861   23.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4298   18.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5487   17.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6635   16.8797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7515   15.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7368   18.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0585   16.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3112   16.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9275   14.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6205   13.7348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.4015   12.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5325   14.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0945   11.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3585    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2705   10.0882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9635    9.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4895   11.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8755   10.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6655    9.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8845   11.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7535    8.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2185    6.3193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,764)
7552

>  <Formula> (2,764)
C131H229N39O31

>  <MolWeight> (2,764)
2846.46266

>  <Cat> (2,764)
S9794

>  <Name> (2,764)
Melittin

>  <Synonyms> (2,764)
MLT, Forapin, Forapine

>  <Target> (2,764)
Phospholipase (e.g. PLA)

>  <Form> (2,764)
Free Base

>  <CAS> (2,764)
20449-79-0, 37231-28-0

>  <URL> (2,764)
http://www.selleckchem.com/products/melittin.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,765)
7560

>  <Formula> (2,765)
C14H10Cl4N2O

>  <MolWeight> (2,765)
364.054

>  <Cat> (2,765)
S3375

>  <Name> (2,765)
Mitochondrial Fusion Promoter M1

>  <Synonyms> (2,765)
N/A

>  <Target> (2,765)
Mitochondrial Metabolism

>  <Form> (2,765)
Free Base

>  <CAS> (2,765)
219315-22-7

>  <URL> (2,765)
http://www.selleckchem.com/products/mitochondrial-fusion-promoter-m1.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,766)
7566

>  <Formula> (2,766)
C23H33ClN6O4S

>  <MolWeight> (2,766)
525.06392

>  <Cat> (2,766)
S5957

>  <Name> (2,766)
Vardenafil hydrochloride

>  <Synonyms> (2,766)
BAY38-9456, Levitra, Staxyn

>  <Target> (2,766)
PDE

>  <Form> (2,766)
Hydrochloride

>  <CAS> (2,766)
224785-91-5

>  <URL> (2,766)
http://www.selleckchem.com/products/vardenafil-hydrochloride.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,767)
7568

>  <Formula> (2,767)
C27H26ClN3O7S2

>  <MolWeight> (2,767)
604.09424

>  <Cat> (2,767)
S8910

>  <Name> (2,767)
OSMI-4

>  <Synonyms> (2,767)
N/A

>  <Target> (2,767)
Transferase

>  <Form> (2,767)
Free Base

>  <CAS> (2,767)
2260791-14-6

>  <URL> (2,767)
http://www.selleckchem.com/products/osmi-4.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,768)
7587

>  <Formula> (2,768)
C6H7N3O

>  <MolWeight> (2,768)
137.13928

>  <Cat> (2,768)
S9783

>  <Name> (2,768)
6-Aminonicotinamide

>  <Synonyms> (2,768)
6AN

>  <Target> (2,768)
Dehydrogenase

>  <Form> (2,768)
Free Base

>  <CAS> (2,768)
329-89-5

>  <URL> (2,768)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,769)
7595

>  <Formula> (2,769)
C11H13N5O

>  <MolWeight> (2,769)
231.25382

>  <Cat> (2,769)
S0316

>  <Name> (2,769)
MPO-IN-28

>  <Synonyms> (2,769)
N/A

>  <Target> (2,769)
Peroxidases

>  <Form> (2,769)
Free Base

>  <CAS> (2,769)
37836-90-1

>  <URL> (2,769)
http://www.selleckchem.com/products/mpo-in-28.html

$$$$

csChFnd80/04192409502D

 45 47  0  0  0  0  0  0  0  0999 V2000
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   12.7256    6.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    7.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1621    7.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    2.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    4.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    5.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  2  4  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  1  0  0  0
 24 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
 28 37  2  0  0  0  0
 32 38  1  6  0  0  0
 19 39  1  6  0  0  0
 13 40  1  6  0  0  0
 17 41  1  1  0  0  0
 12 28  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  3  8  1  0  0  0  0
 34 42  1  6  0  0  0
 20 43  1  1  0  0  0
 21 44  1  6  0  0  0
 24 45  1  6  0  0  0
M  END
>  <Mol_ID> (2,770)
7602

>  <Formula> (2,770)
C28H47N2NaO8S

>  <MolWeight> (2,770)
594.73615

>  <Cat> (2,770)
S6463

>  <Name> (2,770)
Sodium tauroglycocholate

>  <Synonyms> (2,770)
STGC, Tauroglycocholic acid sodium salt

>  <Target> (2,770)
Others

>  <Form> (2,770)
Sodium

>  <CAS> (2,770)
41945-48-6

>  <URL> (2,770)
http://www.selleckchem.com/products/sodium-tauroglycocholate.html

$$$$

csChFnd80/04192409502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.1792   14.5497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    1.2984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    7.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    8.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    6.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4793    1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    9.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793   12.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    3.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9793    4.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3793    2.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9793    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0793    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9793    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1794    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    8.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   10.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   12.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   13.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 31  2  0  0  0  0
 14  7  1  1  0  0  0
  7 21  1  0  0  0  0
 15  8  1  1  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 32  1  0  0  0  0
 11 23  2  0  0  0  0
 11 26  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 33  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,771)
7610

>  <Formula> (2,771)
C24H30ClN7O4S

>  <MolWeight> (2,771)
548.0575

>  <Cat> (2,771)
S4429

>  <Name> (2,771)
Edoxaban

>  <Synonyms> (2,771)
DU-176b, Savaysa

>  <Target> (2,771)
Factor Xa

>  <Form> (2,771)
Free Base

>  <CAS> (2,771)
480449-70-5

>  <URL> (2,771)
https://www.selleckchem.com/products/edoxaban-du-176b.html

$$$$

csChFnd80/04192409502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,772)
7618

>  <Formula> (2,772)
C6H12O7

>  <MolWeight> (2,772)
196.15528

>  <Cat> (2,772)
S3595

>  <Name> (2,772)
D-Gluconic acid

>  <Synonyms> (2,772)
N/A

>  <Target> (2,772)
Fungal

>  <Form> (2,772)
Free Base

>  <CAS> (2,772)
526-95-4

>  <URL> (2,772)
http://www.selleckchem.com/products/d-gluconic-acid.html

$$$$

csChFnd80/04192409502D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.2002    3.9512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9390    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    4.4913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1725    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    2.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    6.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1087    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    5.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4705    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0065    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2893    5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0492    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3900    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,773)
7619

>  <Formula> (2,773)
C12H17N5O4S

>  <MolWeight> (2,773)
327.35948

>  <Cat> (2,773)
S5955

>  <Name> (2,773)
Thiamine nitrate

>  <Synonyms> (2,773)
Vitamin B1 nitrate

>  <Target> (2,773)
Vitamin

>  <Form> (2,773)
Nitrate

>  <CAS> (2,773)
532-43-4

>  <URL> (2,773)
http://www.selleckchem.com/products/thiamine-nitrate.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1526    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    3.4266    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    5.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    2.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    3.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4717    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7071    3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,774)
7625

>  <Formula> (2,774)
C10H16Br2N2O2

>  <MolWeight> (2,774)
356.05424

>  <Cat> (2,774)
S4447

>  <Name> (2,774)
Pipobroman

>  <Synonyms> (2,774)
PB, Vercyte

>  <Target> (2,774)
DNA alkylator

>  <Form> (2,774)
Free Base

>  <CAS> (2,774)
54-91-1

>  <URL> (2,774)
http://www.selleckchem.com/products/pipobroman.html

$$$$

csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0830    8.1731    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.4950    8.4225    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.9071    8.6719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    5.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    6.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    8.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    7.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650    7.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621    9.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7730    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6276    9.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234    7.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0411    9.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7280    7.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0861    9.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    3.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    1.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    6.4053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    7.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1977    5.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5370    7.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6710    7.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  7 26  1  0  0  0  0
 24 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,775)
7627

>  <Formula> (2,775)
C10H16N5O13P3

>  <MolWeight> (2,775)
507.181023

>  <Cat> (2,775)
S5260

>  <Name> (2,775)
ATP

>  <Synonyms> (2,775)
Adenosine-Triphosphate, Adenosine 5'-triphosphate

>  <Target> (2,775)
Immunology & Inflammation related

>  <Form> (2,775)
Free Base

>  <CAS> (2,775)
56-65-5

>  <URL> (2,775)
http://www.selleckchem.com/products/atp.html

$$$$

csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    9.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    6.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    8.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4949    6.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3623    7.7543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2295    6.9314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3937    5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    7.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  6  0  0  0
 16  2  1  6  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  6  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <Mol_ID> (2,776)
7629

>  <Formula> (2,776)
C12H22O11

>  <MolWeight> (2,776)
342.29648

>  <Cat> (2,776)
S3598

>  <Name> (2,776)
Sucrose

>  <Synonyms> (2,776)
D-(+)-Saccharose

>  <Target> (2,776)
Others

>  <Form> (2,776)
Free Base

>  <CAS> (2,776)
57-50-1

>  <URL> (2,776)
http://www.selleckchem.com/products/sucrose.html

$$$$

csChFnd80/04192409502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.3257    4.7076    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.4326    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    9.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5574    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,777)
7633

>  <Formula> (2,777)
C12H17ClN4OS

>  <MolWeight> (2,777)
300.80758

>  <Cat> (2,777)
S4486

>  <Name> (2,777)
Thiamine monochloride

>  <Synonyms> (2,777)
Vitamin B1

>  <Target> (2,777)
Vitamin

>  <Form> (2,777)
Monochloride

>  <CAS> (2,777)
59-43-8

>  <URL> (2,777)
http://www.selleckchem.com/products/thiamine-monochloride.html

$$$$

csChFnd80/04192409502D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,778)
7641

>  <Formula> (2,778)
C2H4N4

>  <MolWeight> (2,778)
84.07996

>  <Cat> (2,778)
S5977

>  <Name> (2,778)
3-Amino-1,2,4-triazole

>  <Synonyms> (2,778)
1,2,4-Triazol-3-amine, 3-AT, Aminotriazole, Amitrol, 3-Amino-1H-1,2,4-triazole, Trapidil impurity B

>  <Target> (2,778)
Catalase,Peroxidases

>  <Form> (2,778)
Free Base

>  <CAS> (2,778)
61-82-5

>  <URL> (2,778)
http://www.selleckchem.com/products/3-amino-1-2-4-triazole.html

$$$$

csChFnd80/04192409502D

 30 25  0  0  0  0  0  0  0  0999 V2000
   10.9612    1.4064    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    5.6091    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107    4.2056    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9612    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    2.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6865    0.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8147    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    2.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3199    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6005    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6069    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  9 30  1  0  0  0  0
 17 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,779)
7645

>  <Formula> (2,779)
C15H20I4NNaO9

>  <MolWeight> (2,779)
888.92825

>  <Cat> (2,779)
S5193

>  <Name> (2,779)
L-Thyroxine sodium salt pentahydrate

>  <Synonyms> (2,779)
Sodium Levothyroxine pentahydrate, L-T4 sodium pentahydrate

>  <Target> (2,779)
THR

>  <Form> (2,779)
Sodium salt pentahydrate

>  <CAS> (2,779)
6106-07-6

>  <URL> (2,779)
http://www.selleckchem.com/products/l-thyroxine-sodium-salt-pentahydrate.html

$$$$

csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7156    3.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7156    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    6.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2908    3.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    2.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8659    3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6365    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8448    4.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2908    4.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4115    4.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7153    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    5.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9281    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
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  2 15  1  0  0  0  0
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  9 14  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
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M  END
>  <Mol_ID> (2,780)
7647

>  <Formula> (2,780)
C22H21ClN2O6

>  <MolWeight> (2,780)
444.86494

>  <Cat> (2,780)
S0170

>  <Name> (2,780)
BMS-687453

>  <Synonyms> (2,780)
N/A

>  <Target> (2,780)
PPAR

>  <Form> (2,780)
Free Base

>  <CAS> (2,780)
1000998-59-3

>  <URL> (2,780)
http://www.selleckchem.com/products/bms-687453.html

$$$$

csChFnd80/04192409502D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
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 12 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,781)
7652

>  <Formula> (2,781)
C19H14F2N2O3

>  <MolWeight> (2,781)
356.3228664

>  <Cat> (2,781)
S9721

>  <Name> (2,781)
Farudodstat

>  <Synonyms> (2,781)
LAS 186323,ASLAN003

>  <Target> (2,781)
AP-1,Apoptosis related,Dehydrogenase

>  <Form> (2,781)
Free Base

>  <CAS> (2,781)
1035688-66-4

>  <URL> (2,781)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/04192409502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8523    2.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,782)
7653

>  <Formula> (2,782)
C8H9NO

>  <MolWeight> (2,782)
135.16316

>  <Cat> (2,782)
S4440

>  <Name> (2,782)
2-Phenylacetamide

>  <Synonyms> (2,782)
N/A

>  <Target> (2,782)
Estrogen/progestogen Receptor,GPR

>  <Form> (2,782)
Free Base

>  <CAS> (2,782)
103-81-1

>  <URL> (2,782)
http://www.selleckchem.com/products/2-phenylacetamide.html

$$$$

csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2748    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4765   10.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6716    8.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368    0.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6718    3.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0417    4.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,783)
7655

>  <Formula> (2,783)
C22H17FN4O5S

>  <MolWeight> (2,783)
468.4575832

>  <Cat> (2,783)
S0244

>  <Name> (2,783)
SPI-112

>  <Synonyms> (2,783)
N/A

>  <Target> (2,783)
phosphatase

>  <Form> (2,783)
Free Base

>  <CAS> (2,783)
1051387-90-6

>  <URL> (2,783)
http://www.selleckchem.com/products/spi-112.html

$$$$

csChFnd80/04192409502D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,784)
7672

>  <Formula> (2,784)
C27H32ClNO10

>  <MolWeight> (2,784)
565.99668

>  <Cat> (2,784)
S4431

>  <Name> (2,784)
Ertugliflozin L-pyroglutamic acid

>  <Synonyms> (2,784)
MK-8835 L-pyroglutamic acid, PF-04971729 L-pyroglutamic acid

>  <Target> (2,784)
SGLT

>  <Form> (2,784)
Free Base

>  <CAS> (2,784)
1210344-83-4

>  <URL> (2,784)
http://www.selleckchem.com/products/ertugliflozin-l-pyroglutamic-acid.html

$$$$

csChFnd80/04192409502D

 63 62  0  0  0  0  0  0  0  0999 V2000
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   27.8866   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4616   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9489   16.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1613   17.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0990   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3371   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3115   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   14.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   19.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0368   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5240   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7365   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3739   21.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1869    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5863   21.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  1 58  1  0  0  0  0
  2 56  1  0  0  0  0
  2 59  1  0  0  0  0
  3 57  1  0  0  0  0
  3 60  1  0  0  0  0
  4 58  2  0  0  0  0
  5 59  2  0  0  0  0
  6 60  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 44  1  0  0  0  0
 33 45  1  0  0  0  0
 34 46  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
 37 47  1  0  0  0  0
 38 48  1  0  0  0  0
 39 49  1  0  0  0  0
 40 50  1  0  0  0  0
 41 53  1  0  0  0  0
 42 54  1  0  0  0  0
 43 58  1  0  0  0  0
 44 59  1  0  0  0  0
 45 60  1  0  0  0  0
 46 47  2  0  0  0  0
 48 61  1  0  0  0  0
 49 62  1  0  0  0  0
 50 63  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (2,785)
7675

>  <Formula> (2,785)
C57H104O6

>  <MolWeight> (2,785)
885.43206

>  <Cat> (2,785)
S3590

>  <Name> (2,785)
Triolein

>  <Synonyms> (2,785)
N/A

>  <Target> (2,785)
Interleukins,MMP,ROS

>  <Form> (2,785)
Free Base

>  <CAS> (2,785)
122-32-7

>  <URL> (2,785)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,786)
7679

>  <Formula> (2,786)
C7H19N3

>  <MolWeight> (2,786)
145.24586

>  <Cat> (2,786)
S3569

>  <Name> (2,786)
Spermidine

>  <Synonyms> (2,786)
N/A

>  <Target> (2,786)
Autophagy

>  <Form> (2,786)
Free Base

>  <CAS> (2,786)
124-20-9

>  <URL> (2,786)
http://www.selleckchem.com/products/spermidine.html

$$$$

csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,787)
7684

>  <Formula> (2,787)
C19H18FN3O2

>  <MolWeight> (2,787)
339.3635232

>  <Cat> (2,787)
S0995

>  <Name> (2,787)
BioE-1115

>  <Synonyms> (2,787)
N/A

>  <Target> (2,787)
Casein Kinase,Serine/threonin kinase

>  <Form> (2,787)
Free Base

>  <CAS> (2,787)
1268863-35-9

>  <URL> (2,787)
http://www.selleckchem.com/products/bioe-1115.html

$$$$

csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6264    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0680    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2264    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2388    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0264    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,788)
7687

>  <Formula> (2,788)
C11H9NaO5S

>  <MolWeight> (2,788)
276.24093

>  <Cat> (2,788)
S5953

>  <Name> (2,788)
Menadione bisulfite sodium

>  <Synonyms> (2,788)
Menadione sodium bisulfite, Vitamin K3 sodium bisulfite

>  <Target> (2,788)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (2,788)
Sodium

>  <CAS> (2,788)
130-37-0

>  <URL> (2,788)
http://www.selleckchem.com/products/menadione-bisulfite-sodium.html

$$$$

csChFnd80/04192409502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.7383    2.8220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    6.8949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    4.6371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2229    0.6509    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3216    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545    0.7492    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    7.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    6.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8755    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    2.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3095    4.2102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3095    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081    4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0081    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,789)
7695

>  <Formula> (2,789)
C19H18Cl2N3NaO6S

>  <MolWeight> (2,789)
510.32349

>  <Cat> (2,789)
S5969

>  <Name> (2,789)
Dicloxacillin Sodium hydrate

>  <Synonyms> (2,789)
DLX, Dycill, Dynapen, Pathocil

>  <Target> (2,789)
Antineoplastic and Immunosuppressive Antibiotics,Immunology & Inflammation related,P450 (e.g. CYP17)

>  <Form> (2,789)
Sodium hydrate

>  <CAS> (2,789)
13412-64-1

>  <URL> (2,789)
http://www.selleckchem.com/products/dicloxacillin-sodium-hydrate.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,790)
7698

>  <Formula> (2,790)
C29H42N2O3S

>  <MolWeight> (2,790)
498.72038

>  <Cat> (2,790)
S0820

>  <Name> (2,790)
RP-64477

>  <Synonyms> (2,790)
N/A

>  <Target> (2,790)
Acyltransferase

>  <Form> (2,790)
Free Base

>  <CAS> (2,790)
135239-65-5

>  <URL> (2,790)
http://www.selleckchem.com/products/rp-64477.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,791)
7728

>  <Formula> (2,791)
C9H8O4

>  <MolWeight> (2,791)
180.15742

>  <Cat> (2,791)
S2995

>  <Name> (2,791)
4-Hydroxyphenylpyruvic acid

>  <Synonyms> (2,791)
4-HPPA

>  <Target> (2,791)
COX

>  <Form> (2,791)
Free Base

>  <CAS> (2,791)
156-39-8

>  <URL> (2,791)
http://www.selleckchem.com/products/4-hydroxyphenylpyruvic-acid.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,792)
7732

>  <Formula> (2,792)
C25H27N5

>  <MolWeight> (2,792)
397.51538

>  <Cat> (2,792)
S9678

>  <Name> (2,792)
AT-56

>  <Synonyms> (2,792)
N/A

>  <Target> (2,792)
PGDS

>  <Form> (2,792)
Free Base

>  <CAS> (2,792)
162640-98-4

>  <URL> (2,792)
http://www.selleckchem.com/products/at-56.html

$$$$

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 14 23  2  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  2  0  0  0  0
 17 30  1  0  0  0  0
 18 32  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 33  2  0  0  0  0
 29 32  1  0  0  0  0
 30 34  2  0  0  0  0
 30 36  1  0  0  0  0
 31 35  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,793)
7736

>  <Formula> (2,793)
C20H21F6N7O4S

>  <MolWeight> (2,793)
569.4806592

>  <Cat> (2,793)
S4929

>  <Name> (2,793)
Enasidenib Mesylate

>  <Synonyms> (2,793)
Idhifa, AG-221 mesylate

>  <Target> (2,793)
Dehydrogenase

>  <Form> (2,793)
Mesylate

>  <CAS> (2,793)
1650550-25-6

>  <URL> (2,793)
http://www.selleckchem.com/products/enasidenib-mesylate.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0453    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6246    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.9522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    7.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    4.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.7473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    9.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2328    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,794)
7738

>  <Formula> (2,794)
C14H12ClN3O4S2

>  <MolWeight> (2,794)
385.84578

>  <Cat> (2,794)
S9742

>  <Name> (2,794)
Indisulam

>  <Synonyms> (2,794)
E7070

>  <Target> (2,794)
Carbonic Anhydrase,CDK

>  <Form> (2,794)
Free Base

>  <CAS> (2,794)
165668-41-7

>  <URL> (2,794)
http://www.selleckchem.com/products/indisulam.html

$$$$

csChFnd80/04192409502D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.9788    4.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036    5.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4912    7.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    8.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    5.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    9.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   11.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    9.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2788    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0663    5.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5788    7.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   12.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4912    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0663    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788    7.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 21  2  0  0  0  0
 10 25  1  0  0  0  0
 11 25  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,795)
7749

>  <Formula> (2,795)
C20H27N3O8

>  <MolWeight> (2,795)
437.44368

>  <Cat> (2,795)
S6437

>  <Name> (2,795)
Oxolamine Citrate

>  <Synonyms> (2,795)
SKF-9976 citrate, AF-438 citrate

>  <Target> (2,795)
P450 (e.g. CYP17)

>  <Form> (2,795)
Citrate

>  <CAS> (2,795)
1949-20-8

>  <URL> (2,795)
http://www.selleckchem.com/products/oxolamine-citrate.html

$$$$

csChFnd80/04192409502D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588    2.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  6  0  0  0
 18  2  1  6  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
 19  6  1  1  0  0  0
 21  7  1  6  0  0  0
  8 20  1  0  0  0  0
 22  9  1  1  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,796)
7755

>  <Formula> (2,796)
C12H24O12

>  <MolWeight> (2,796)
360.31176

>  <Cat> (2,796)
S4496

>  <Name> (2,796)
Maltose monohydrate

>  <Synonyms> (2,796)
Maltobiose, Malt Sugar, Beta-Maltose, D-Maltose

>  <Target> (2,796)
Others

>  <Form> (2,796)
Monohydrate

>  <CAS> (2,796)
6363-53-7

>  <URL> (2,796)
http://www.selleckchem.com/products/maltose-monohydrate.html

$$$$

csChFnd80/04192409502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 20  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
  8 19  1  0  0  0  0
 21  9  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,797)
7757

>  <Formula> (2,797)
C12H24O11

>  <MolWeight> (2,797)
344.31236

>  <Cat> (2,797)
S4441

>  <Name> (2,797)
Isomalt

>  <Synonyms> (2,797)
Palatinitol

>  <Target> (2,797)
LDH

>  <Form> (2,797)
Free Base

>  <CAS> (2,797)
64519-82-0

>  <URL> (2,797)
http://www.selleckchem.com/products/isomalt.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,798)
7758

>  <Formula> (2,798)
C4H11N5

>  <MolWeight> (2,798)
129.16364

>  <Cat> (2,798)
S5958

>  <Name> (2,798)
Metformin

>  <Synonyms> (2,798)
1,1-Dimethylbiguanide

>  <Target> (2,798)
AMPK,Apoptosis related,JNK,Mitophagy,p38 MAPK

>  <Form> (2,798)
Free Base

>  <CAS> (2,798)
657-24-9

>  <URL> (2,798)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/04192409502D

 12 10  0  0  0  0  0  0  0  0999 V2000
    3.5158    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.2627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,799)
7760

>  <Formula> (2,799)
C7H16ClNO3

>  <MolWeight> (2,799)
197.65984

>  <Cat> (2,799)
S5922

>  <Name> (2,799)
L-Carnitine hydrochloride

>  <Synonyms> (2,799)
(R)-Carnitine hydrochloride, Levocarnitine hydrochloride

>  <Target> (2,799)
Leukotriene

>  <Form> (2,799)
Hydrochloride

>  <CAS> (2,799)
6645-46-1

>  <URL> (2,799)
http://www.selleckchem.com/products/l-carnitine-hydrochloride.html

$$$$

csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.6962    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.8110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    1.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    4.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    5.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193    2.0931    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6998    4.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    3.5103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.7972    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0701    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,800)
7762

>  <Formula> (2,800)
C13H9ClN2O6S

>  <MolWeight> (2,800)
356.73836

>  <Cat> (2,800)
S2968

>  <Name> (2,800)
CTPI-2

>  <Synonyms> (2,800)
N/A

>  <Target> (2,800)
Mitochondrial Metabolism

>  <Form> (2,800)
Free Base

>  <CAS> (2,800)
68003-38-3

>  <URL> (2,800)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.0668    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8669    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2669    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9669    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,801)
7766

>  <Formula> (2,801)
C20H23N3O

>  <MolWeight> (2,801)
321.41612

>  <Cat> (2,801)
S0522

>  <Name> (2,801)
CM10

>  <Synonyms> (2,801)
N/A

>  <Target> (2,801)
Dehydrogenase

>  <Form> (2,801)
Free Base

>  <CAS> (2,801)
692269-09-3

>  <URL> (2,801)
http://www.selleckchem.com/products/cm10.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,802)
7768

>  <Formula> (2,802)
C5H12N2O2

>  <MolWeight> (2,802)
132.16098

>  <Cat> (2,802)
S4857

>  <Name> (2,802)
L-Ornithine

>  <Synonyms> (2,802)
(S)-2,5-Diaminopentanoic acid

>  <Target> (2,802)
Others

>  <Form> (2,802)
Free Base

>  <CAS> (2,802)
70-26-8

>  <URL> (2,802)
http://www.selleckchem.com/products/l-ornithine.html

$$$$

csChFnd80/04192409502D

 46 47  0  0  0  0  0  0  0  0999 V2000
   19.2876    7.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8803    7.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1609    6.7585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3119    5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5829    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7162    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9973    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1385    3.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9987    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1383    8.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    7.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7535    6.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3441    6.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631    7.0702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3111    8.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4539    9.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3051   10.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4487   11.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3000   12.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9029    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494    6.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9323    6.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7869    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910    2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4481    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4523    2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1035    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7505    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7463    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8971    8.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7934    4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    5.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    5.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    4.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 26 32  2  0  0  0  0
 22 33  2  0  0  0  0
 14 22  1  0  0  0  0
  2 13  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 38 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 36 46  2  0  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,803)
7771

>  <Formula> (2,803)
C32H49N9O5

>  <MolWeight> (2,803)
639.78876

>  <Cat> (2,803)
S9803

>  <Name> (2,803)
Elamipretide (MTP-131)

>  <Synonyms> (2,803)
SS-31, D-Arg-Dmt-Lys-Phe-NH2

>  <Target> (2,803)
Mitochondrial Metabolism,Peroxidases

>  <Form> (2,803)
Free Base

>  <CAS> (2,803)
736992-21-5

>  <URL> (2,803)
http://www.selleckchem.com/products/elamipretide-mtp-131.html

$$$$

csChFnd80/04192409502D

 13 10  0  0  0  0  0  0  0  0999 V2000
    5.3393    2.6124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9144    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.3240    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3663    1.4627    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4268    3.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2144    2.4249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6393    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,804)
7772

>  <Formula> (2,804)
C2H6Na2O7P2

>  <MolWeight> (2,804)
249.991902

>  <Cat> (2,804)
S5198

>  <Name> (2,804)
Sodium Etidronate

>  <Synonyms> (2,804)
Didronel, EHDP, Etidronic acid

>  <Target> (2,804)
phosphatase

>  <Form> (2,804)
Sodium

>  <CAS> (2,804)
7414-83-7

>  <URL> (2,804)
http://www.selleckchem.com/products/sodium-etidronate.html

$$$$

csChFnd80/04192409502D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,805)
7779

>  <Formula> (2,805)
C22H34O2

>  <MolWeight> (2,805)
330.50416

>  <Cat> (2,805)
S6466

>  <Name> (2,805)
Eicosapentaenoic acid ethyl ester

>  <Synonyms> (2,805)
AMR101, EPA ethyl ester, Ethyl eicosapentaenoate

>  <Target> (2,805)
Fatty Acid Synthase

>  <Form> (2,805)
Free Base

>  <CAS> (2,805)
86227-47-6

>  <URL> (2,805)
http://www.selleckchem.com/products/eicosapentaenoic-acid-ethyl-ester.html

$$$$

csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.3114    0.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    5.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    4.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    5.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7412    5.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    5.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3214    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1661    5.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    7.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3785    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,806)
7784

>  <Formula> (2,806)
C17H17N5O

>  <MolWeight> (2,806)
307.34978

>  <Cat> (2,806)
S8052

>  <Name> (2,806)
LY-2183240

>  <Synonyms> (2,806)
N/A

>  <Target> (2,806)
FAAH

>  <Form> (2,806)
Free Base

>  <CAS> (2,806)
874902-19-9

>  <URL> (2,806)
http://www.selleckchem.com/products/ly-2183240.html

$$$$

csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2744    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,807)
7788

>  <Formula> (2,807)
C13H9ClFN3O3

>  <MolWeight> (2,807)
309.6802632

>  <Cat> (2,807)
S9806

>  <Name> (2,807)
DTHIB

>  <Synonyms> (2,807)
N/A

>  <Target> (2,807)
HSP (HSP90)

>  <Form> (2,807)
Free Base

>  <CAS> (2,807)
897326-30-6

>  <URL> (2,807)
http://www.selleckchem.com/products/dthib.html

$$$$

csChFnd80/04192409502D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.7120   20.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4718   16.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 38  2  0  0  0  0
 32 40  1  0  0  0  0
 33 39  2  0  0  0  0
 33 41  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 45  1  0  0  0  0
 40 48  2  0  0  0  0
 41 49  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 50  2  0  0  0  0
 45 51  2  0  0  0  0
 46 52  1  0  0  0  0
 47 53  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  1  0  0  0
M  END
>  <Mol_ID> (2,808)
7794

>  <Formula> (2,808)
C50H78N4O14

>  <MolWeight> (2,808)
959.17272

>  <Cat> (2,808)
S4433

>  <Name> (2,808)
Eliglustat hemitartrate

>  <Synonyms> (2,808)
Genz-112638, Eliglustat tartrate, Cerdelga

>  <Target> (2,808)
Glucosylceramide Synthase

>  <Form> (2,808)
Hemitartrate

>  <CAS> (2,808)
928659-70-5

>  <URL> (2,808)
http://www.selleckchem.com/products/eliglustat-hemitartrate.html

$$$$

csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,809)
7796

>  <Formula> (2,809)
C23H14F2NNaO2

>  <MolWeight> (2,809)
397.3493364

>  <Cat> (2,809)
S3565

>  <Name> (2,809)
Brequinar Sodium

>  <Synonyms> (2,809)
Bipenquinate, BRQ, DUP-785, NSC 368390

>  <Target> (2,809)
Dehydrogenase

>  <Form> (2,809)
Sodium

>  <CAS> (2,809)
96201-88-6

>  <URL> (2,809)
http://www.selleckchem.com/products/bipenquinate.html

$$$$

csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.9327    0.0068    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.1465    2.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2166    8.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6375    6.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886    2.1047    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2044    2.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    4.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0886    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    8.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    8.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    9.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7376    7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166    9.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   10.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 30  2  0  0  0  0
  5 17  2  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 25  2  0  0  0  0
 21 30  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,810)
7797

>  <Formula> (2,810)
C28H31ClN2O3

>  <MolWeight> (2,810)
479.01034

>  <Cat> (2,810)
S3593

>  <Name> (2,810)
Rhodamine 6G

>  <Synonyms> (2,810)
R6G, Basic Red 1, Rhodamine 590

>  <Target> (2,810)
Dyes,Mitochondrial Metabolism

>  <Form> (2,810)
Free Base

>  <CAS> (2,810)
989-38-8

>  <URL> (2,810)
http://www.selleckchem.com/products/rhodamine-6g.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    4.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,811)
7801

>  <Formula> (2,811)
C5H10N2O7P2

>  <MolWeight> (2,811)
272.089622

>  <Cat> (2,811)
S1314

>  <Name> (2,811)
Zoledronic acid (ZOL 446)

>  <Synonyms> (2,811)
ZA, Zoledronate, CGP-4244, GP42446A, ZOL 446, Zometa, Zomera, Aclasta, Reclast

>  <Target> (2,811)
Apoptosis related,Autophagy,Ras,Rho

>  <Form> (2,811)
Free Base

>  <CAS> (2,811)
118072-93-8

>  <URL> (2,811)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/04192409502D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4462    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,812)
7812

>  <Formula> (2,812)
C5H4N4

>  <MolWeight> (2,812)
120.11206

>  <Cat> (2,812)
S6359

>  <Name> (2,812)
Purine

>  <Synonyms> (2,812)
N/A

>  <Target> (2,812)
DNA/RNA Synthesis

>  <Form> (2,812)
Free Base

>  <CAS> (2,812)
120-73-0

>  <URL> (2,812)
https://www.selleckchem.com/products/purine.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,813)
7817

>  <Formula> (2,813)
C10H10O

>  <MolWeight> (2,813)
146.1858

>  <Cat> (2,813)
S9478

>  <Name> (2,813)
Trans-4-Phenyl-3-buten-2-one

>  <Synonyms> (2,813)
trans-Benzylideneacetone, trans-Benzalacetone, trans-Benzylideneacetone

>  <Target> (2,813)
Phospholipase (e.g. PLA)

>  <Form> (2,813)
Free Base

>  <CAS> (2,813)
1896-62-4

>  <URL> (2,813)
http://www.selleckchem.com/products/trans-4-phenyl-3-buten-2-one.html

$$$$

csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6468    2.8034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623    4.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    0.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6776    2.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,814)
7819

>  <Formula> (2,814)
C20H22ClN3O3

>  <MolWeight> (2,814)
387.85998

>  <Cat> (2,814)
S9607

>  <Name> (2,814)
A939572

>  <Synonyms> (2,814)
N/A

>  <Target> (2,814)
SCD

>  <Form> (2,814)
Free Base

>  <CAS> (2,814)
1032229-33-6

>  <URL> (2,814)
http://www.selleckchem.com/products/a939572.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,815)
7826

>  <Formula> (2,815)
C21H17N3O2

>  <MolWeight> (2,815)
343.37858

>  <Cat> (2,815)
S9776

>  <Name> (2,815)
AG-636

>  <Synonyms> (2,815)
N/A

>  <Target> (2,815)
Dehydrogenase

>  <Form> (2,815)
Free Base

>  <CAS> (2,815)
1623416-31-8

>  <URL> (2,815)
http://www.selleckchem.com/products/ag-636.html

$$$$

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>  <Mol_ID> (2,816)
7839

>  <Formula> (2,816)
C44H70O16

>  <MolWeight> (2,816)
855.017

>  <Cat> (2,816)
E0022

>  <Name> (2,816)
Ophiopogonin D

>  <Synonyms> (2,816)
OJV-VI, Deacetylophiopogonin C

>  <Target> (2,816)
AMPK,Immunology & Inflammation related,NF-¦ÊB

>  <Form> (2,816)
Free Base

>  <CAS> (2,816)
945619-74-9

>  <URL> (2,816)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

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M  END
>  <Mol_ID> (2,817)
7845

>  <Formula> (2,817)
C27H45NO

>  <MolWeight> (2,817)
399.6523

>  <Cat> (2,817)
E0032

>  <Name> (2,817)
Olesoxime (TRO 19622)

>  <Synonyms> (2,817)
N/A

>  <Target> (2,817)
Mitochondrial Metabolism

>  <Form> (2,817)
Free Base

>  <CAS> (2,817)
22033-87-0

>  <URL> (2,817)
http://www.selleckchem.com/products/olesoxime-tro-19622.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,818)
7847

>  <Formula> (2,818)
C90H154N30O17

>  <MolWeight> (2,818)
1928.37656

>  <Cat> (2,818)
P1083

>  <Name> (2,818)
ZIP

>  <Synonyms> (2,818)
myristoyl-Ser-Ile-Tyr-Arg-Arg-Gly-Ala-Arg-Arg-Trp-Arg-Lys-Leu-OH

>  <Target> (2,818)
PKM

>  <Form> (2,818)
Free Base

>  <CAS> (2,818)
863987-12-6

>  <URL> (2,818)
http://www.selleckchem.com/peptide/ZIP.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,819)
7854

>  <Formula> (2,819)
C7H10N4O

>  <MolWeight> (2,819)
166.1805

>  <Cat> (2,819)
S0286

>  <Name> (2,819)
AA26-9

>  <Synonyms> (2,819)
N/A

>  <Target> (2,819)
Serine hydrolase

>  <Form> (2,819)
Free Base

>  <CAS> (2,819)
1312782-34-5

>  <URL> (2,819)
http://www.selleckchem.com/products/aa26-9.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,820)
7859

>  <Formula> (2,820)
C18H17Br2NO5

>  <MolWeight> (2,820)
487.13928

>  <Cat> (2,820)
S0343

>  <Name> (2,820)
Eprotirome (KB2115)

>  <Synonyms> (2,820)
N/A

>  <Target> (2,820)
THR

>  <Form> (2,820)
Free Base

>  <CAS> (2,820)
355129-15-6

>  <URL> (2,820)
http://www.selleckchem.com/products/eprotirome.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,821)
7860

>  <Formula> (2,821)
C24H15F2N3

>  <MolWeight> (2,821)
383.3928064

>  <Cat> (2,821)
S0350

>  <Name> (2,821)
CK1-IN-1

>  <Synonyms> (2,821)
PUN51207, Compound 1C

>  <Target> (2,821)
Casein Kinase

>  <Form> (2,821)
Free Base

>  <CAS> (2,821)
1784751-20-7

>  <URL> (2,821)
http://www.selleckchem.com/products/ck1-in-1.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,822)
7869

>  <Formula> (2,822)
C16H14Cl2N2O4S

>  <MolWeight> (2,822)
401.26436

>  <Cat> (2,822)
S0855

>  <Name> (2,822)
TC-E 5003

>  <Synonyms> (2,822)
NSC 30176

>  <Target> (2,822)
AP-1,PRMT

>  <Form> (2,822)
Free Base

>  <CAS> (2,822)
17328-16-4

>  <URL> (2,822)
http://www.selleckchem.com/products/tc-e-5003.html

$$$$

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M  END
>  <Mol_ID> (2,823)
7872

>  <Formula> (2,823)
C16H16F3NO2S

>  <MolWeight> (2,823)
343.3639496

>  <Cat> (2,823)
S0982

>  <Name> (2,823)
m-3M3FBS

>  <Synonyms> (2,823)
N/A

>  <Target> (2,823)
Phospholipase (e.g. PLA)

>  <Form> (2,823)
Free Base

>  <CAS> (2,823)
200933-14-8

>  <URL> (2,823)
http://www.selleckchem.com/products/m-3m3fbs.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,824)
7873

>  <Formula> (2,824)
C26H38N2O9

>  <MolWeight> (2,824)
522.58792

>  <Cat> (2,824)
S0993

>  <Name> (2,824)
Remogliflozin etabonate (GSK189075)

>  <Synonyms> (2,824)
N/A

>  <Target> (2,824)
SGLT

>  <Form> (2,824)
Free Base

>  <CAS> (2,824)
442201-24-3

>  <URL> (2,824)
http://www.selleckchem.com/products/remogliflozin-etabonate.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,825)
7879

>  <Formula> (2,825)
C13H9F6NO3S2

>  <MolWeight> (2,825)
405.3358792

>  <Cat> (2,825)
S2969

>  <Name> (2,825)
SR3335

>  <Synonyms> (2,825)
ML-176

>  <Target> (2,825)
ROR

>  <Form> (2,825)
Free Base

>  <CAS> (2,825)
293753-05-6

>  <URL> (2,825)
http://www.selleckchem.com/products/sr3335.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,826)
7884

>  <Formula> (2,826)
C17H14N2O2S

>  <MolWeight> (2,826)
310.37026

>  <Cat> (2,826)
S3541

>  <Name> (2,826)
I3MT-3

>  <Synonyms> (2,826)
HMPSNE

>  <Target> (2,826)
3-MST

>  <Form> (2,826)
Free Base

>  <CAS> (2,826)
459420-09-8

>  <URL> (2,826)
http://www.selleckchem.com/products/i3mt-3.html

$$$$

csChFnd80/04192409502D

 30 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,827)
7889

>  <Formula> (2,827)
C20H17N6NaO3

>  <MolWeight> (2,827)
412.37715

>  <Cat> (2,827)
S4451

>  <Name> (2,827)
NSC45586

>  <Synonyms> (2,827)
N/A

>  <Target> (2,827)
phosphatase

>  <Form> (2,827)
Free Base

>  <CAS> (2,827)
6300-44-3

>  <URL> (2,827)
http://www.selleckchem.com/products/nsc45586.html

$$$$

csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   10.7467    5.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9567    4.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467    6.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    6.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074    5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1668    5.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3677    4.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5851    5.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5851    6.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3713    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1581    6.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8009    4.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    1.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3167    5.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    3.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    9.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   10.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    8.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    8.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  7 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 12 17  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
  4 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
  3 31  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,828)
7891

>  <Formula> (2,828)
C22H23N5O8

>  <MolWeight> (2,828)
485.44672

>  <Cat> (2,828)
S4460

>  <Name> (2,828)
IMM-H007

>  <Synonyms> (2,828)
N/A

>  <Target> (2,828)
AMPK,JNK,NF-¦ÊB

>  <Form> (2,828)
Free Base

>  <CAS> (2,828)
1221412-23-2

>  <URL> (2,828)
http://www.selleckchem.com/products/imm-h007.html

$$$$

csChFnd80/04192409502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.3100    6.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    4.3373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    2.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    2.2373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1255    2.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    4.7641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6980    1.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  6  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  6  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
M  END
>  <Mol_ID> (2,829)
7896

>  <Formula> (2,829)
C18H24O2

>  <MolWeight> (2,829)
272.38196

>  <Cat> (2,829)
S5910

>  <Name> (2,829)
Alpha-Estradiol

>  <Synonyms> (2,829)
¦Á-Estradiol, 17alpha-Estradiol, Alfatradiol, Epiestradiol, Epiestrol, Alora, 17 ¦Á-E2

>  <Target> (2,829)
Estrogen/progestogen Receptor

>  <Form> (2,829)
Free Base

>  <CAS> (2,829)
57-91-0

>  <URL> (2,829)
http://www.selleckchem.com/products/alpha-estradiol.html

$$$$

csChFnd80/04192409502D

 27 31  0  0  0  0  0  0  0  0999 V2000
   13.5530    4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407    5.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8846    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7075    4.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8846    5.4284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    5.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7695    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367    3.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407    1.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7  2  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 16 13  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 20  1  0  0  0  0
  4 11  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,830)
7901

>  <Formula> (2,830)
C19H20N6OS

>  <MolWeight> (2,830)
380.4667

>  <Cat> (2,830)
S6060

>  <Name> (2,830)
HPK1-IN-2

>  <Synonyms> (2,830)
N/A

>  <Target> (2,830)
FLT3,Serine/threonin kinase,Src

>  <Form> (2,830)
Free Base

>  <CAS> (2,830)
2056122-11-1

>  <URL> (2,830)
http://www.selleckchem.com/products/hpk1-in-2.html

$$$$

csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1043    1.1930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1214    1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    3.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    2.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    1.7979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9954    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,831)
7904

>  <Formula> (2,831)
C6H11NO4S

>  <MolWeight> (2,831)
193.22084

>  <Cat> (2,831)
S6090

>  <Name> (2,831)
JFD01307SC

>  <Synonyms> (2,831)
[(1,1-dioxidotetrahydrothien-3-yl)amino]acetic acid

>  <Target> (2,831)
Bacterial

>  <Form> (2,831)
Free Base

>  <CAS> (2,831)
51070-56-5

>  <URL> (2,831)
http://www.selleckchem.com/products/jfd01307sc.html

$$$$

csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7324    9.9049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4015    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    4.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    6.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    5.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    5.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9449    6.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    6.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    7.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    6.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    8.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    8.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2196    6.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
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 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,832)
7906

>  <Formula> (2,832)
C21H19ClN2O4

>  <MolWeight> (2,832)
398.83956

>  <Cat> (2,832)
S6193

>  <Name> (2,832)
YUM70

>  <Synonyms> (2,832)
N/A

>  <Target> (2,832)
HSP (HSP90)

>  <Form> (2,832)
Free Base

>  <CAS> (2,832)
423145-35-1

>  <URL> (2,832)
http://www.selleckchem.com/products/yum70.html

$$$$

csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    9.8531    3.4097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,833)
7915

>  <Formula> (2,833)
C16H19Cl2N5

>  <MolWeight> (2,833)
352.26156

>  <Cat> (2,833)
S6388

>  <Name> (2,833)
SHP099

>  <Synonyms> (2,833)
N/A

>  <Target> (2,833)
phosphatase

>  <Form> (2,833)
Free Base

>  <CAS> (2,833)
1801747-42-1

>  <URL> (2,833)
http://www.selleckchem.com/products/shp099.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,834)
7917

>  <Formula> (2,834)
C8H9ClN4

>  <MolWeight> (2,834)
196.63686

>  <Cat> (2,834)
S6391

>  <Name> (2,834)
Sephin-1

>  <Synonyms> (2,834)
NSC-65390

>  <Target> (2,834)
phosphatase

>  <Form> (2,834)
Free Base

>  <CAS> (2,834)
951441-04-6

>  <URL> (2,834)
http://www.selleckchem.com/products/sephin-1.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,835)
7923

>  <Formula> (2,835)
C16H8Cl4N2O2

>  <MolWeight> (2,835)
402.05892

>  <Cat> (2,835)
S6895

>  <Name> (2,835)
TCPOBOP

>  <Synonyms> (2,835)
N/A

>  <Target> (2,835)
Bcl-2,CAR

>  <Form> (2,835)
Free Base

>  <CAS> (2,835)
76150-91-9

>  <URL> (2,835)
http://www.selleckchem.com/products/tcpobop.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,836)
7950

>  <Formula> (2,836)
C28H25N3O6S2

>  <MolWeight> (2,836)
563.6446

>  <Cat> (2,836)
S9835

>  <Name> (2,836)
OSMI-1

>  <Synonyms> (2,836)
N/A

>  <Target> (2,836)
Transferase

>  <Form> (2,836)
Free Base

>  <CAS> (2,836)
1681056-61-0

>  <URL> (2,836)
http://www.selleckchem.com/products/osmi-1.html

$$$$

csChFnd80/04192409502D

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 16 17  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 24 25  1  0  0  0  0
 16 24  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,837)
7956

>  <Formula> (2,837)
C24H24F3NO2

>  <MolWeight> (2,837)
415.4480696

>  <Cat> (2,837)
S9860

>  <Name> (2,837)
BC1618

>  <Synonyms> (2,837)
N/A

>  <Target> (2,837)
AMPK,Autophagy

>  <Form> (2,837)
Free Base

>  <CAS> (2,837)
2222094-18-8

>  <URL> (2,837)
http://www.selleckchem.com/products/bc1618.html

$$$$

csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
  1  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,838)
7961

>  <Formula> (2,838)
C7H9N3O

>  <MolWeight> (2,838)
151.16586

>  <Cat> (2,838)
S9874

>  <Name> (2,838)
4-Aminobenzohydrazide

>  <Synonyms> (2,838)
4-Aminobenzhydrazide, 4-aminobenzoic acid hydrazide, 4-ABAH, Myeloperoxidase Inhibitor I, NSC 640

>  <Target> (2,838)
Peroxidases

>  <Form> (2,838)
Free Base

>  <CAS> (2,838)
5351-17-7

>  <URL> (2,838)
http://www.selleckchem.com/products/4-aminobenzohydrazide.html

$$$$

csChFnd80/04192409502D

 27 28  0  0  0  0  0  0  0  0999 V2000
   17.4336    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2212    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2212    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0089    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7964    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5840    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3717    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4336    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6461    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    5.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    5.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    3.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7387    3.4923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4389    4.7047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6060    1.5308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    7.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    3.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 17 25  2  0  0  0  0
 23 15  1  6  0  0  0
  8 11  1  0  0  0  0
 20 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,839)
7965

>  <Formula> (2,839)
C16H28N4O4S

>  <MolWeight> (2,839)
372.48292

>  <Cat> (2,839)
S9886

>  <Name> (2,839)
Biocytin

>  <Synonyms> (2,839)
(+)-Biocytin, Biotinyl-L-lysine

>  <Target> (2,839)
Dyes

>  <Form> (2,839)
Free Base

>  <CAS> (2,839)
576-19-2

>  <URL> (2,839)
http://www.selleckchem.com/products/biocytin.html

$$$$

csChFnd80/04192409502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,840)
7994

>  <Formula> (2,840)
C4H4N2O5

>  <MolWeight> (2,840)
160.08496

>  <Cat> (2,840)
E0196

>  <Name> (2,840)
Alloxan Monohydrate

>  <Synonyms> (2,840)
N/A

>  <Target> (2,840)
Others

>  <Form> (2,840)
Monohydrate

>  <CAS> (2,840)
2244-11-3

>  <URL> (2,840)
http://www.selleckchem.com/products/alloxan-monohydrate.html

$$$$

csChFnd80/04192409502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6374    8.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    2.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2869    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   13.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,841)
7998

>  <Formula> (2,841)
C15H22N2O3

>  <MolWeight> (2,841)
278.34678

>  <Cat> (2,841)
E0346

>  <Name> (2,841)
Ro 20-1724

>  <Synonyms> (2,841)
N/A

>  <Target> (2,841)
PDE

>  <Form> (2,841)
Free Base

>  <CAS> (2,841)
29925-17-5

>  <URL> (2,841)
http://www.selleckchem.com/products/ro-20-1724.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,842)
8004

>  <Formula> (2,842)
C9H7NO3S

>  <MolWeight> (2,842)
209.22178

>  <Cat> (2,842)
E0362

>  <Name> (2,842)
BiP Inducer X (BIX)

>  <Synonyms> (2,842)
N/A

>  <Target> (2,842)
HSP (HSP90)

>  <Form> (2,842)
Free Base

>  <CAS> (2,842)
101714-41-4

>  <URL> (2,842)
http://www.selleckchem.com/products/bip-inducer-x-bix.html

$$$$

csChFnd80/04192409502D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   14.5487    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9736    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9736    6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 21 30  2  0  0  0  0
 25 30  1  0  0  0  0
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 20 27  1  0  0  0  0
 19 20  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,843)
8009

>  <Formula> (2,843)
C19H20N8O5

>  <MolWeight> (2,843)
440.4127

>  <Cat> (2,843)
E1003

>  <Name> (2,843)
Aminopterin

>  <Synonyms> (2,843)
4-amino Folic Acid, 4-amino PGA, 4-Aminofolic acid, 4-Aminopteroylglutamic acid, Aminopteroylglutamic acid, APGA, NSC 739

>  <Target> (2,843)
DHFR

>  <Form> (2,843)
Free Base

>  <CAS> (2,843)
54-62-6

>  <URL> (2,843)
http://www.selleckchem.com/products/aminopterin.html

$$$$

csChFnd80/04192409502D

 32 37  0  0  0  0  0  0  0  0999 V2000
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   16.5409    4.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7116    1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    6.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    4.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3340    4.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6250    2.8719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9415    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0095    2.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3721    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 17  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,844)
8013

>  <Formula> (2,844)
C24H20ClN3O4

>  <MolWeight> (2,844)
449.8863

>  <Cat> (2,844)
E1031

>  <Name> (2,844)
MK-8722

>  <Synonyms> (2,844)
N/A

>  <Target> (2,844)
AMPK

>  <Form> (2,844)
Free Base

>  <CAS> (2,844)
1394371-71-1

>  <URL> (2,844)
http://www.selleckchem.com/products/mk-8722.html

$$$$

csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.5395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9643    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5057    3.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8099    7.6927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2305    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 28 19  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,845)
8035

>  <Formula> (2,845)
C19H15Cl3N2O5S

>  <MolWeight> (2,845)
489.7568

>  <Cat> (2,845)
S0874

>  <Name> (2,845)
Vonafexor (EYP001)

>  <Synonyms> (2,845)
PLX007

>  <Target> (2,845)
FXR

>  <Form> (2,845)
Free Base

>  <CAS> (2,845)
1192171-69-9

>  <URL> (2,845)
http://www.selleckchem.com/products/vonafexor.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 15 20  2  0  0  0  0
 21 22  3  0  0  0  0
 18 21  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,846)
8047

>  <Formula> (2,846)
C17H14N4O

>  <MolWeight> (2,846)
290.31926

>  <Cat> (2,846)
S3470

>  <Name> (2,846)
ML198

>  <Synonyms> (2,846)
N/A

>  <Target> (2,846)
glucocerebrosidase

>  <Form> (2,846)
Free Base

>  <CAS> (2,846)
1380716-06-2

>  <URL> (2,846)
http://www.selleckchem.com/products/ml198.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5544    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  2  0  0  0  0
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 11 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,847)
8048

>  <Formula> (2,847)
C19H20N2O

>  <MolWeight> (2,847)
292.3749

>  <Cat> (2,847)
S3584

>  <Name> (2,847)
Luzindole

>  <Synonyms> (2,847)
N-0774

>  <Target> (2,847)
MT Receptor

>  <Form> (2,847)
Free Base

>  <CAS> (2,847)
117946-91-5

>  <URL> (2,847)
http://www.selleckchem.com/products/luzindole.html

$$$$

csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,848)
8058

>  <Formula> (2,848)
C26H29N5O3S

>  <MolWeight> (2,848)
491.60516

>  <Cat> (2,848)
S6694

>  <Name> (2,848)
Grapiprant (CJ-023,423)

>  <Synonyms> (2,848)
AT-001, AAT-007, RQ-00000007, CJ-23423

>  <Target> (2,848)
Prostaglandin Receptor

>  <Form> (2,848)
Free Base

>  <CAS> (2,848)
415903-37-6

>  <URL> (2,848)
http://www.selleckchem.com/products/grapiprant-cj-023423.html

$$$$

csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  6 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,849)
8072

>  <Formula> (2,849)
C12H6O8

>  <MolWeight> (2,849)
278.17124

>  <Cat> (2,849)
S9606

>  <Name> (2,849)
Galloflavin

>  <Synonyms> (2,849)
N/A

>  <Target> (2,849)
LDH

>  <Form> (2,849)
Free Base

>  <CAS> (2,849)
568-80-9

>  <URL> (2,849)
http://www.selleckchem.com/products/galloflavin.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,850)
8075

>  <Formula> (2,850)
C26H21FN4O

>  <MolWeight> (2,850)
424.4695432

>  <Cat> (2,850)
S9706

>  <Name> (2,850)
OT-82

>  <Synonyms> (2,850)
N/A

>  <Target> (2,850)
NAMPT

>  <Form> (2,850)
Free Base

>  <CAS> (2,850)
1800487-55-1

>  <URL> (2,850)
http://www.selleckchem.com/products/ot-82.html

$$$$

csChFnd80/04192409502D

 12 10  0  0  0  0  0  0  0  0999 V2000
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E
M  END
>  <Mol_ID> (2,851)
8077

>  <Formula> (2,851)
C9H16O2R

>  <MolWeight> (2,851)
156.22214

>  <Cat> (2,851)
S9793

>  <Name> (2,851)
4-Hydroxynonenal

>  <Synonyms> (2,851)
4-HNE, HNE, 4-hydroxy Nonenal, 4-hydroxy-2-nonenal

>  <Target> (2,851)
Others

>  <Form> (2,851)
Free Base

>  <CAS> (2,851)
75899-68-2

>  <URL> (2,851)
http://www.selleckchem.com/products/4-hydroxynonenal.html

$$$$

csChFnd80/04192409502D

 64 66  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,852)
C41H62N12O11

>  <MolWeight> (2,852)
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>  <Synonyms> (2,852)
Ang-(1-7), Angiotensin fragment 1-7

>  <Target> (2,852)
ACE,RAAS

>  <Form> (2,852)
Free Base

>  <CAS> (2,852)
51833-78-4

>  <URL> (2,852)
http://www.selleckchem.com/products/angiotensin-1-7.html

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csChFnd80/04192409502D

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>  <Formula> (2,853)
C17H15BrN4O2S

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S9850

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(E/Z)-GO289

>  <Synonyms> (2,853)
N/A

>  <Target> (2,853)
Casein Kinase

>  <Form> (2,853)
Free Base

>  <CAS> (2,853)
694522-87-7

>  <URL> (2,853)
http://www.selleckchem.com/products/e-z-go289.html

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csChFnd80/04192409502D

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8085

>  <Formula> (2,854)
C21H15N5O6S

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465.4387

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PHPS1

>  <Synonyms> (2,854)
PTP Inhibitor V

>  <Target> (2,854)
phosphatase

>  <Form> (2,854)
Free Base

>  <CAS> (2,854)
314291-83-3

>  <URL> (2,854)
http://www.selleckchem.com/products/phps1.html

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csChFnd80/04192409502D

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>  <Synonyms> (2,855)
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>  <Target> (2,855)
CAR

>  <Form> (2,855)
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>  <CAS> (2,855)
338404-52-7

>  <URL> (2,855)
http://www.selleckchem.com/products/citco.html

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M  END
>  <Mol_ID> (2,856)
8088

>  <Formula> (2,856)
C23H30ClN7O4S

>  <MolWeight> (2,856)
536.0468

>  <Cat> (2,856)
S9921

>  <Name> (2,856)
PF-06424439

>  <Synonyms> (2,856)
N/A

>  <Target> (2,856)
Acyltransferase

>  <Form> (2,856)
Free Base

>  <CAS> (2,856)
1469284-79-4

>  <URL> (2,856)
http://www.selleckchem.com/products/pf-06424439.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,857)
8089

>  <Formula> (2,857)
C6H14ClN5

>  <MolWeight> (2,857)
191.66186

>  <Cat> (2,857)
S9925

>  <Name> (2,857)
Imeglimin (EMD 387008) Hydrochloride

>  <Synonyms> (2,857)
PXL 008 Hydrochloride, RVT-1501 Hydrochloride, IMEG Hydrochloride

>  <Target> (2,857)
Others

>  <Form> (2,857)
Hydrochloride

>  <CAS> (2,857)
775351-61-6

>  <URL> (2,857)
http://www.selleckchem.com/products/imeglimin-emd-387008-hydrochloride.html

$$$$

csChFnd80/04192409502D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,858)
8092

>  <Formula> (2,858)
C28H22O4

>  <MolWeight> (2,858)
422.47188

>  <Cat> (2,858)
S9957

>  <Name> (2,858)
SBFI-26

>  <Synonyms> (2,858)
N/A

>  <Target> (2,858)
FABP

>  <Form> (2,858)
Free Base

>  <CAS> (2,858)
1541209-75-9

>  <URL> (2,858)
http://www.selleckchem.com/products/sbfi-26.html

$$$$

csChFnd80/04192409502D

 76 80  0  0  0  0  0  0  0  0999 V2000
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 73 75  1  0  0  0  0
M  END
>  <Mol_ID> (2,859)
8098

>  <Formula> (2,859)
C50H73N15O11

>  <MolWeight> (2,859)
1060.20852

>  <Cat> (2,859)
E0037

>  <Name> (2,859)
Bradykinin

>  <Synonyms> (2,859)
N/A

>  <Target> (2,859)
Others

>  <Form> (2,859)
Free Base

>  <CAS> (2,859)
58-82-2

>  <URL> (2,859)
http://www.selleckchem.com/products/bradykinin.html

$$$$

csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,860)
8104

>  <Formula> (2,860)
C27H36N6O4

>  <MolWeight> (2,860)
508.61254

>  <Cat> (2,860)
E0049

>  <Name> (2,860)
Pizuglanstat (TAS-205)

>  <Synonyms> (2,860)
N/A

>  <Target> (2,860)
PGDS

>  <Form> (2,860)
Free Base

>  <CAS> (2,860)
1244967-98-3

>  <URL> (2,860)
http://www.selleckchem.com/products/pizuglanstat.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10 13  2  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,861)
8113

>  <Formula> (2,861)
C15H9Cl2FN4

>  <MolWeight> (2,861)
335.1631632

>  <Cat> (2,861)
E0092

>  <Name> (2,861)
KEA1-97

>  <Synonyms> (2,861)
N/A

>  <Target> (2,861)
Thioredoxin

>  <Form> (2,861)
Free Base

>  <CAS> (2,861)
2138882-71-8

>  <URL> (2,861)
http://www.selleckchem.com/products/kea1-97.html

$$$$

csChFnd80/04192409502D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,862)
8127

>  <Formula> (2,862)
C4H9N3O3

>  <MolWeight> (2,862)
147.13256

>  <Cat> (2,862)
E0134

>  <Name> (2,862)
L-Albizziin

>  <Synonyms> (2,862)
L-alpha-amino-beta-ureidopropionic acid

>  <Target> (2,862)
Glutaminase

>  <Form> (2,862)
Free Base

>  <CAS> (2,862)
1483-07-4

>  <URL> (2,862)
http://www.selleckchem.com/products/l-albizziin.html

$$$$

csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,863)
8128

>  <Formula> (2,863)
C18H18N2O4S2

>  <MolWeight> (2,863)
390.47652

>  <Cat> (2,863)
E0135

>  <Name> (2,863)
CID-1067700

>  <Synonyms> (2,863)
ML282

>  <Target> (2,863)
Ras

>  <Form> (2,863)
Free Base

>  <CAS> (2,863)
314042-01-8

>  <URL> (2,863)
http://www.selleckchem.com/products/cid-1067700.html

$$$$

csChFnd80/04192409502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   10.5725    7.8626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,864)
8133

>  <Formula> (2,864)
C17H11Br2NO2S2

>  <MolWeight> (2,864)
485.21274

>  <Cat> (2,864)
E0140

>  <Name> (2,864)
PRL-3 Inhibitor (Compound 5e)

>  <Synonyms> (2,864)
N/A

>  <Target> (2,864)
phosphatase

>  <Form> (2,864)
Free Base

>  <CAS> (2,864)
893449-38-2

>  <URL> (2,864)
http://www.selleckchem.com/products/prl-3-inhibitor-compound-5e.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,865)
8134

>  <Formula> (2,865)
C24H29ClO7

>  <MolWeight> (2,865)
464.93586

>  <Cat> (2,865)
E0141

>  <Name> (2,865)
Bexagliflozin (EGT1442)

>  <Synonyms> (2,865)
EGT-0001442, THR-1442

>  <Target> (2,865)
SGLT

>  <Form> (2,865)
Free Base

>  <CAS> (2,865)
1118567-05-7

>  <URL> (2,865)
http://www.selleckchem.com/products/bexgliflozin-egt1442.html

$$$$

csChFnd80/04192409502D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,866)
8141

>  <Formula> (2,866)
C26H44NNaO7S

>  <MolWeight> (2,866)
537.68483

>  <Cat> (2,866)
E0154

>  <Name> (2,866)
Taurocholic acid sodium salt

>  <Synonyms> (2,866)
Sodium Taurocholate, TANa

>  <Target> (2,866)
Others

>  <Form> (2,866)
Sodium salt

>  <CAS> (2,866)
145-42-6

>  <URL> (2,866)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt.html

$$$$

csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,867)
8150

>  <Formula> (2,867)
C14H22O4

>  <MolWeight> (2,867)
254.32208

>  <Cat> (2,867)
S9819

>  <Name> (2,867)
C75

>  <Target> (2,867)
Others

>  <Form> (2,867)
free base

>  <CAS> (2,867)
218137-86-1

>  <URL> (2,867)
http://www.selleckchem.com/products/c-75.html

$$$$

csChFnd80/04192409502D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,868)
8162

>  <Formula> (2,868)
C19H16KNO5S

>  <MolWeight> (2,868)
409.49734

>  <Cat> (2,868)
S9951

>  <Name> (2,868)
MSDC-0602K Potassium

>  <Synonyms> (2,868)
N/A

>  <Target> (2,868)
Mitochondrial pyruvate carrier

>  <Form> (2,868)
potassium salt

>  <CAS> (2,868)
1314533-27-1

>  <URL> (2,868)
http://www.selleckchem.com/products/msdc-0602k-potassium.html

$$$$

csChFnd80/04192409502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,869)
8164

>  <Formula> (2,869)
C18H17N3O5S2

>  <MolWeight> (2,869)
419.47468

>  <Cat> (2,869)
S9965

>  <Name> (2,869)
M435-1279

>  <Target> (2,869)
Wnt/beta-catenin

>  <Form> (2,869)
free base

>  <CAS> (2,869)
1359431-16-5

>  <URL> (2,869)
http://www.selleckchem.com/products/m435-1279.html

$$$$

csChFnd80/04192409502D

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(E)
M  END
>  <Mol_ID> (2,870)
8172

>  <Formula> (2,870)
C16H15F2NR

>  <MolWeight> (2,870)
259.2938064

>  <Cat> (2,870)
E0081

>  <Name> (2,870)
FIDAS-3

>  <Synonyms> (2,870)
N/A

>  <Target> (2,870)
Transferase

>  <Form> (2,870)
free base

>  <CAS> (2,870)
1266684-01-8

>  <URL> (2,870)
http://www.selleckchem.com/products/fidas-3.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,871)
8173

>  <Formula> (2,871)
C25H20N2O3S2

>  <MolWeight> (2,871)
460.5679

>  <Cat> (2,871)
E0083

>  <Name> (2,871)
TSHR antagonist S37

>  <Synonyms> (2,871)
N/A

>  <Target> (2,871)
TSH Receptor

>  <Form> (2,871)
free base

>  <CAS> (2,871)
1217616-61-9

>  <URL> (2,871)
http://www.selleckchem.com/products/tshr-antagonist-s37.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,872)
8174

>  <Formula> (2,872)
C18H26FN3O6

>  <MolWeight> (2,872)
399.4139432

>  <Cat> (2,872)
E0097

>  <Name> (2,872)
Mericitabine

>  <Synonyms> (2,872)
RG 7128, R-7128, PSI 6130 diisobutyrate

>  <Target> (2,872)
HCV Protease

>  <Form> (2,872)
free base

>  <CAS> (2,872)
940908-79-2

>  <URL> (2,872)
http://www.selleckchem.com/products/mericitabine.html

$$$$

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M  END
>  <Mol_ID> (2,873)
8194

>  <Formula> (2,873)
C16H12ClN3O2

>  <MolWeight> (2,873)
313.73838

>  <Cat> (2,873)
E0337

>  <Name> (2,873)
MBCQ

>  <Target> (2,873)
PDE

>  <Form> (2,873)
free base

>  <CAS> (2,873)
150450-53-6

>  <URL> (2,873)
http://www.selleckchem.com/products/mbcq.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,874)
8204

>  <Formula> (2,874)
C27H29NO10

>  <MolWeight> (2,874)
527.51986

>  <Cat> (2,874)
S0159

>  <Name> (2,874)
Pirozadil

>  <Target> (2,874)
Others

>  <Form> (2,874)
free base

>  <CAS> (2,874)
54110-25-7

>  <URL> (2,874)
http://www.selleckchem.com/products/pirozadil.html

$$$$

csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,875)
8206

>  <Formula> (2,875)
C16H15BrN2O3

>  <MolWeight> (2,875)
363.2059

>  <Cat> (2,875)
S0179

>  <Name> (2,875)
mTOR inhibitor-1

>  <Target> (2,875)
mTOR

>  <Form> (2,875)
free base

>  <CAS> (2,875)
468747-17-3

>  <URL> (2,875)
http://www.selleckchem.com/products/mtor-inhibitor-1.html

$$$$

csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
   14.5493    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,876)
8207

>  <Formula> (2,876)
C26H24N4O5

>  <MolWeight> (2,876)
472.49256

>  <Cat> (2,876)
S0190

>  <Name> (2,876)
Lotamilast (RVT-501)

>  <Synonyms> (2,876)
E6005

>  <Target> (2,876)
PDE

>  <Form> (2,876)
free base

>  <CAS> (2,876)
947620-48-6

>  <URL> (2,876)
http://www.selleckchem.com/products/e6005.html

$$$$

csChFnd80/04192409502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,877)
8214

>  <Formula> (2,877)
C20H23N5

>  <MolWeight> (2,877)
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>  <Cat> (2,877)
S0319

>  <Name> (2,877)
D3-¦ÂArr

>  <Synonyms> (2,877)
NCGC00379308

>  <Target> (2,877)
TSH Receptor

>  <Form> (2,877)
free base

>  <CAS> (2,877)
662164-09-2

>  <URL> (2,877)
http://www.selleckchem.com/products/d3-betaarr.html

$$$$

csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    4.4834    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   13.1779    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    3.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,878)
8219

>  <Formula> (2,878)
C19H15NO3S

>  <MolWeight> (2,878)
337.3923

>  <Cat> (2,878)
S0418

>  <Name> (2,878)
Ezutromid

>  <Synonyms> (2,878)
SMT C1100, BMN 195, VOX-C1100

>  <Target> (2,878)
P450 (e.g. CYP17)

>  <Form> (2,878)
free base

>  <CAS> (2,878)
945531-77-1

>  <URL> (2,878)
http://www.selleckchem.com/products/ezutromid.html

$$$$

csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,879)
8233

>  <Formula> (2,879)
C13H14N2O3

>  <MolWeight> (2,879)
246.26186

>  <Cat> (2,879)
S0730

>  <Name> (2,879)
(Rac)-Antineoplaston A10

>  <Synonyms> (2,879)
N/A

>  <Target> (2,879)
Ras

>  <Form> (2,879)
free base

>  <CAS> (2,879)
77658-84-5

>  <URL> (2,879)
http://www.selleckchem.com/products/-rac--antineoplaston-a10.html

$$$$

csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 18  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,880)
8236

>  <Formula> (2,880)
C16H18FNO2S

>  <MolWeight> (2,880)
307.3830232

>  <Cat> (2,880)
S0742

>  <Name> (2,880)
DC260126

>  <Synonyms> (2,880)
N/A

>  <Target> (2,880)
GPR

>  <Form> (2,880)
free base

>  <CAS> (2,880)
346692-04-4

>  <URL> (2,880)
http://www.selleckchem.com/products/dc260126.html

$$$$

csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6377    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    5.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    7.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    7.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501    7.9394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501    6.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501    9.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625    8.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    5.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    5.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4846    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2663    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 13 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 15 20  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,881)
8238

>  <Formula> (2,881)
C16H11ClF3N3O2S

>  <MolWeight> (2,881)
401.7906496

>  <Cat> (2,881)
S0762

>  <Name> (2,881)
SC 236

>  <Synonyms> (2,881)
N/A

>  <Target> (2,881)
COX

>  <Form> (2,881)
free base

>  <CAS> (2,881)
170569-86-5

>  <URL> (2,881)
http://www.selleckchem.com/products/sc-236.html

$$$$

csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.1947    2.4640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3621    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,882)
8240

>  <Formula> (2,882)
C18H25NO3S

>  <MolWeight> (2,882)
335.461

>  <Cat> (2,882)
S0767

>  <Name> (2,882)
NL-1

>  <Synonyms> (2,882)
N/A

>  <Target> (2,882)
Mitochondrial Metabolism

>  <Form> (2,882)
free base

>  <CAS> (2,882)
188532-26-5

>  <URL> (2,882)
http://www.selleckchem.com/products/nl-1.html

$$$$

csChFnd80/04192409502D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    3.6374    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
  7 11  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  6 13  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,883)
8242

>  <Formula> (2,883)
C11H17ClO7P2

>  <MolWeight> (2,883)
358.649002

>  <Cat> (2,883)
S0773

>  <Name> (2,883)
Mifobate

>  <Synonyms> (2,883)
SR-202

>  <Target> (2,883)
PPAR

>  <Form> (2,883)
free base

>  <CAS> (2,883)
76541-72-5

>  <URL> (2,883)
http://www.selleckchem.com/products/mifobate.html

$$$$

csChFnd80/04192409502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 14 22  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
  8 24  1  0  0  0  0
 26 27  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,884)
8246

>  <Formula> (2,884)
C20H22N2O5

>  <MolWeight> (2,884)
370.39908

>  <Cat> (2,884)
S0848

>  <Name> (2,884)
GAK inhibitor 49

>  <Synonyms> (2,884)
N/A

>  <Target> (2,884)
Serine/threonin kinase

>  <Form> (2,884)
free base

>  <CAS> (2,884)
319492-82-5

>  <URL> (2,884)
http://www.selleckchem.com/products/gak-inhibitor-49.html

$$$$

csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1240    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 15 19  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,885)
8249

>  <Formula> (2,885)
C17H20N4O2

>  <MolWeight> (2,885)
312.3663

>  <Cat> (2,885)
S0888

>  <Name> (2,885)
Rsva 405

>  <Synonyms> (2,885)
N/A

>  <Target> (2,885)
AMPK

>  <Form> (2,885)
free base

>  <CAS> (2,885)
140405-36-3

>  <URL> (2,885)
http://www.selleckchem.com/products/rsva-405.html

$$$$

csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7562    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7562    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
  5 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,886)
8256

>  <Formula> (2,886)
C13H10N2O5

>  <MolWeight> (2,886)
274.2289

>  <Cat> (2,886)
S1015

>  <Name> (2,886)
Thalidomide-OH

>  <Synonyms> (2,886)
Cereblon ligand 2, E3 ligase Ligand 2

>  <Target> (2,886)
E3 Ligase 

>  <Form> (2,886)
free base

>  <CAS> (2,886)
5054-59-1

>  <URL> (2,886)
http://www.selleckchem.com/products/thalidomide-oh.html

$$$$

csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 15 18  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 13 24  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,887)
8265

>  <Formula> (2,887)
C22H16N4O3

>  <MolWeight> (2,887)
384.38744

>  <Cat> (2,887)
S1970

>  <Name> (2,887)
VU-29

>  <Synonyms> (2,887)
N/A

>  <Target> (2,887)
GluR

>  <Form> (2,887)
free base

>  <CAS> (2,887)
890764-36-0

>  <URL> (2,887)
http://www.selleckchem.com/products/vu-29.html

$$$$

csChFnd80/04192409502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,888)
8278

>  <Formula> (2,888)
C18H14N2O3

>  <MolWeight> (2,888)
306.31536

>  <Cat> (2,888)
S3385

>  <Name> (2,888)
NSAH

>  <Synonyms> (2,888)
HNASH

>  <Target> (2,888)
RNR

>  <Form> (2,888)
free base

>  <CAS> (2,888)
1099592-35-4

>  <URL> (2,888)
http://www.selleckchem.com/products/nsah.html

$$$$

csChFnd80/04192409502D

 37 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,889)
8279

>  <Formula> (2,889)
C23H36N4O8S2

>  <MolWeight> (2,889)
560.68394

>  <Cat> (2,889)
S3389

>  <Name> (2,889)
Heptamidine?Dimethanesulfonate

>  <Synonyms> (2,889)
SBi4211 Dimethanesulfonate

>  <Target> (2,889)
Others

>  <Form> (2,889)
Dimethanesulfonate

>  <CAS> (2,889)
161374-55-6

>  <URL> (2,889)
http://www.selleckchem.com/products/sbi4211-dimethanesulfonate.html

$$$$

csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,890)
8281

>  <Formula> (2,890)
C22H25N5O4

>  <MolWeight> (2,890)
423.465

>  <Cat> (2,890)
S3527

>  <Name> (2,890)
AM2394

>  <Synonyms> (2,890)
N/A

>  <Target> (2,890)
Carbohydrate Metabolism

>  <Form> (2,890)
free base

>  <CAS> (2,890)
1442684-77-6

>  <URL> (2,890)
http://www.selleckchem.com/products/am2394.html

$$$$

csChFnd80/04192409502D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,891)
8282

>  <Formula> (2,891)
C7H6BClO2

>  <MolWeight> (2,891)
168.38534

>  <Cat> (2,891)
S3532

>  <Name> (2,891)
AN-2718

>  <Synonyms> (2,891)
N/A

>  <Target> (2,891)
Fungal

>  <Form> (2,891)
free base

>  <CAS> (2,891)
174672-06-1

>  <URL> (2,891)
http://www.selleckchem.com/products/an-2718.html

$$$$

csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,892)
8292

>  <Formula> (2,892)
C20H22N2O4

>  <MolWeight> (2,892)
354.39968

>  <Cat> (2,892)
S3586

>  <Name> (2,892)
URB937

>  <Target> (2,892)
FAAH

>  <Form> (2,892)
free base

>  <CAS> (2,892)
1357160-72-5

>  <URL> (2,892)
http://www.selleckchem.com/products/urb937.html

$$$$

csChFnd80/04192409502D

 39 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,893)
8296

>  <Formula> (2,893)
C26H39Cl2N5O5S

>  <MolWeight> (2,893)
604.58936

>  <Cat> (2,893)
S5894

>  <Name> (2,893)
Mirodenafil Dihydrochloride

>  <Synonyms> (2,893)
SK-3530 dihydrochloride

>  <Target> (2,893)
PDE

>  <Form> (2,893)
Dihydrochloride

>  <CAS> (2,893)
862189-96-6

>  <URL> (2,893)
http://www.selleckchem.com/products/mirodenafil-dihydrochloride.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,894)
8309

>  <Formula> (2,894)
C18H22N4O2

>  <MolWeight> (2,894)
326.39288

>  <Cat> (2,894)
S6978

>  <Name> (2,894)
VU0071063

>  <Synonyms> (2,894)
N/A

>  <Target> (2,894)
Potassium Channel

>  <Form> (2,894)
free base

>  <CAS> (2,894)
333415-38-6

>  <URL> (2,894)
http://www.selleckchem.com/products/vu0071063.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,895)
8313

>  <Formula> (2,895)
C21H20F6N2O3

>  <MolWeight> (2,895)
462.3855192

>  <Cat> (2,895)
S7543

>  <Name> (2,895)
JW642

>  <Synonyms> (2,895)
N/A

>  <Target> (2,895)
Lipase

>  <Form> (2,895)
free base

>  <CAS> (2,895)
1416133-89-5

>  <URL> (2,895)
http://www.selleckchem.com/products/jw642.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,896)
8322

>  <Formula> (2,896)
C13H14BrN3O

>  <MolWeight> (2,896)
308.17376

>  <Cat> (2,896)
E0347

>  <Name> (2,896)
AS1269574

>  <Synonyms> (2,896)
N/A

>  <Target> (2,896)
GPR

>  <Form> (2,896)
free base

>  <CAS> (2,896)
330981-72-1

>  <URL> (2,896)
http://www.selleckchem.com/products/as1269574.html

$$$$

csChFnd80/04192409502D

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64369-13-7

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SHIP

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free base

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1203680-76-5

>  <URL> (2,898)
http://www.selleckchem.com/products/as1949490.html

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free base

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93987-29-2

>  <URL> (2,899)
http://www.selleckchem.com/products/bi6015.html

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free base

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321695-57-2

>  <URL> (2,900)
http://www.selleckchem.com/products/l002-nsc764414.html

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Serine hydrolase

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65815-76-1

>  <URL> (2,901)
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 25 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,902)
8340

>  <Formula> (2,902)
C23H26ClN7O3

>  <MolWeight> (2,902)
483.95064

>  <Cat> (2,902)
E0423

>  <Name> (2,902)
(R)-Avanafil

>  <Synonyms> (2,902)
N/A

>  <Target> (2,902)
PDE

>  <Form> (2,902)
free base

>  <CAS> (2,902)
1638497-26-3

>  <URL> (2,902)
http://www.selleckchem.com/products/r-avanafil.html

$$$$

csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  1 11  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  6 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,903)
8342

>  <Formula> (2,903)
C17H25N3O2S

>  <MolWeight> (2,903)
335.4643

>  <Cat> (2,903)
E0451

>  <Name> (2,903)
Dansylcadaverine?(Monodansyl cadaverine)

>  <Synonyms> (2,903)
MDC, Monodansyl cadaverine

>  <Target> (2,903)
Others

>  <Form> (2,903)
free base

>  <CAS> (2,903)
10121-91-2

>  <URL> (2,903)
http://www.selleckchem.com/products/dansylcadaverine-monodansyl-cadaverine.html

$$$$

csChFnd80/04192409502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    5.7875    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8379    3.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7503    4.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,904)
8343

>  <Formula> (2,904)
C21H22FN3O3S2

>  <MolWeight> (2,904)
447.5460832

>  <Cat> (2,904)
E0454

>  <Name> (2,904)
ARN-19702

>  <Target> (2,904)
Others

>  <Form> (2,904)
free base

>  <CAS> (2,904)
1971937-18-4

>  <URL> (2,904)
http://www.selleckchem.com/products/arn-19702.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,905)
8345

>  <Formula> (2,905)
C15H10O7

>  <MolWeight> (2,905)
302.2357

>  <Cat> (2,905)
E0459

>  <Name> (2,905)
Robinetin

>  <Synonyms> (2,905)
3,3',4',5',7-Pentahydroxyflavone

>  <Target> (2,905)
DNA/RNA Synthesis,Integrase

>  <Form> (2,905)
free base

>  <CAS> (2,905)
490-31-3

>  <URL> (2,905)
http://www.selleckchem.com/products/robinetin.html

$$$$

csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9687    2.5327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6  4  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,906)
8348

>  <Formula> (2,906)
C15H12FNO2S

>  <MolWeight> (2,906)
289.3246832

>  <Cat> (2,906)
E0469

>  <Name> (2,906)
GW 610

>  <Synonyms> (2,906)
NSC 721648

>  <Target> (2,906)
Others

>  <Form> (2,906)
free base

>  <CAS> (2,906)
872726-44-8

>  <URL> (2,906)
http://www.selleckchem.com/products/gw-610.html

$$$$

csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8496    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2743    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 10 15  2  0  0  0  0
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  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,907)
8349

>  <Formula> (2,907)
C13H15NO2

>  <MolWeight> (2,907)
217.2637

>  <Cat> (2,907)
E0471

>  <Name> (2,907)
Alkyne tyramide

>  <Synonyms> (2,907)
N/A

>  <Target> (2,907)
Peroxidases

>  <Form> (2,907)
free base

>  <CAS> (2,907)
1694495-59-4

>  <URL> (2,907)
http://www.selleckchem.com/products/alkyne-tyramide.html

$$$$

csChFnd80/04192409502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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M  END
>  <Mol_ID> (2,908)
8351

>  <Formula> (2,908)
C19H36N2O3

>  <MolWeight> (2,908)
340.50074

>  <Cat> (2,908)
E0473

>  <Name> (2,908)
CUDA

>  <Synonyms> (2,908)
N/A

>  <Target> (2,908)
Epoxide Hydrolase,PPAR

>  <Form> (2,908)
free base

>  <CAS> (2,908)
479413-68-8

>  <URL> (2,908)
http://www.selleckchem.com/products/cuda.html

$$$$

csChFnd80/04192409502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8499    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4873    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  8 13  2  0  0  0  0
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 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,909)
8353

>  <Formula> (2,909)
C18H19NO4

>  <MolWeight> (2,909)
313.34776

>  <Cat> (2,909)
E0477

>  <Name> (2,909)
N-Caffeoyl O-methyltyramine

>  <Synonyms> (2,909)
N/A

>  <Target> (2,909)
Carbohydrate Metabolism

>  <Form> (2,909)
free base

>  <CAS> (2,909)
189307-47-9

>  <URL> (2,909)
http://www.selleckchem.com/products/n-caffeoyl-o-methyltyramine.html

$$$$

csChFnd80/04192409502D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    7.1453    3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3727    8.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1092   10.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922   12.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6558    7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8886   12.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7028    9.6488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8502   13.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2736   13.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3437    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,910)
8356

>  <Formula> (2,910)
C31H23Cl7N2O

>  <MolWeight> (2,910)
687.69812

>  <Cat> (2,910)
E0483

>  <Name> (2,910)
Calmidazolium chloride

>  <Synonyms> (2,910)
R 24571

>  <Target> (2,910)
ATPase,PDE

>  <Form> (2,910)
Chloride

>  <CAS> (2,910)
57265-65-3

>  <URL> (2,910)
http://www.selleckchem.com/products/calmidazolium-chloride.html

$$$$

csChFnd80/04192409502D

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.7054    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7054    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1303    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3427    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1303    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7675    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9800    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1924    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
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 22 26  2  0  0  0  0
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 24 27  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,911)
8364

>  <Formula> (2,911)
C25H30N4O4

>  <MolWeight> (2,911)
450.5301

>  <Cat> (2,911)
E0509

>  <Name> (2,911)
chinifur

>  <Target> (2,911)
Others

>  <Form> (2,911)
free base

>  <CAS> (2,911)
70762-66-2

>  <URL> (2,911)
http://www.selleckchem.com/products/chinifur.html

$$$$

csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   10.8945    4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2590    7.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    2.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0517    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1123    5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    3.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6339    2.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4250    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2160    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    3.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    1.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  1  0  0  0
 11 15  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,912)
8365

>  <Formula> (2,912)
C23H31FO5

>  <MolWeight> (2,912)
406.4876432

>  <Cat> (2,912)
E0514

>  <Name> (2,912)
Flugestone 17-acetate

>  <Synonyms> (2,912)
Flurogestone acetate

>  <Target> (2,912)
Others

>  <Form> (2,912)
free base

>  <CAS> (2,912)
2529-45-5

>  <URL> (2,912)
http://www.selleckchem.com/products/flugestone-17-acetate.html

$$$$

csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 15 21  1  0  0  0  0
 12 13  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,913)
8372

>  <Formula> (2,913)
C18H20O4

>  <MolWeight> (2,913)
300.349

>  <Cat> (2,913)
E0531

>  <Name> (2,913)
TMS

>  <Synonyms> (2,913)
(E)-2,3',4,5'-tetramethoxystilbene

>  <Target> (2,913)
P450 (e.g. CYP17)

>  <Form> (2,913)
free base

>  <CAS> (2,913)
24144-92-1

>  <URL> (2,913)
http://www.selleckchem.com/products/tms.html

$$$$

csChFnd80/04192409502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4248    5.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  2  0  0  0  0
  6  2  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,914)
8375

>  <Formula> (2,914)
C15H11ClN2OS

>  <MolWeight> (2,914)
302.77864

>  <Cat> (2,914)
E0535

>  <Name> (2,914)
WAY-303290

>  <Synonyms> (2,914)
GluR6 antagonist-1

>  <Target> (2,914)
GluR

>  <Form> (2,914)
free base

>  <CAS> (2,914)
323176-64-3

>  <URL> (2,914)
http://www.selleckchem.com/products/way-303290.html

$$$$

csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,915)
8378

>  <Formula> (2,915)
C2H6O3S

>  <MolWeight> (2,915)
110.13224

>  <Cat> (2,915)
E0609

>  <Name> (2,915)
Methyl methanesulfonate

>  <Synonyms> (2,915)
MMS

>  <Target> (2,915)
DNA alkylator

>  <Form> (2,915)
free base

>  <CAS> (2,915)
66-27-3

>  <URL> (2,915)
http://www.selleckchem.com/products/methyl-methanesulfonate.html

$$$$

csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
   12.1242    0.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3866    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9745    4.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    2.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3132    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6825    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3132    6.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    5.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8806    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8806    5.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7035    4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,916)
8381

>  <Formula> (2,916)
C23H32N6O5S

>  <MolWeight> (2,916)
504.60238

>  <Cat> (2,916)
E0617

>  <Name> (2,916)
Lodenafil

>  <Synonyms> (2,916)
Hydroxyhomosildenafil

>  <Target> (2,916)
PDE

>  <Form> (2,916)
free base

>  <CAS> (2,916)
139755-85-4

>  <URL> (2,916)
http://www.selleckchem.com/products/lodenafil.html

$$$$

csChFnd80/04192409502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.6138    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    3.1833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4791    7.9271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2262    3.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7936    2.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7038    4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6406    3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100    4.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200    4.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2895    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3976    5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9018    3.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
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 11 12  1  0  0  0  0
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 30 31  1  0  0  0  0
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 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,917)
8383

>  <Formula> (2,917)
C24H20Cl3F3N2O3

>  <MolWeight> (2,917)
547.7814096

>  <Cat> (2,917)
E0637

>  <Name> (2,917)
Cedirogant

>  <Synonyms> (2,917)
ABBV-157

>  <Target> (2,917)
ROR

>  <Form> (2,917)
free base

>  <CAS> (2,917)
2055496-11-0

>  <URL> (2,917)
http://www.selleckchem.com/products/cedirogant.html

$$$$

csChFnd80/04192409502D

 37 38  0  0  0  0  0  0  0  0999 V2000
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    7.1999    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8384    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9867    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0595    6.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    7.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6137    8.8649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
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 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  0  0  0  0
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 30 33  1  0  0  0  0
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 31 35  2  0  0  0  0
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 35 36  1  0  0  0  0
A   37
.
M  END
>  <Mol_ID> (2,918)
8384

>  <Formula> (2,918)
C24H30FN3O7RS

>  <MolWeight> (2,918)
523.5743032

>  <Cat> (2,918)
E0646

>  <Name> (2,918)
Ibiglustat succinate

>  <Synonyms> (2,918)
Venglustat succinate

>  <Target> (2,918)
Glucosylceramide Synthase

>  <Form> (2,918)
succinate

>  <CAS> (2,918)
1629063-78-0

>  <URL> (2,918)
http://www.selleckchem.com/products/ibiglustat-succinate.html

$$$$

csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
A   15
(E)
M  END
>  <Mol_ID> (2,919)
8389

>  <Formula> (2,919)
C10H10O4R

>  <MolWeight> (2,919)
194.184

>  <Cat> (2,919)
E0653

>  <Name> (2,919)
Trans-ferulic acid

>  <Target> (2,919)
AMPK

>  <Form> (2,919)
free base

>  <CAS> (2,919)
537-98-4

>  <URL> (2,919)
http://www.selleckchem.com/products/trans-ferulic-acid.html

$$$$

csChFnd80/04192409502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,920)
8400

>  <Formula> (2,920)
C4H6N2O2

>  <MolWeight> (2,920)
114.10264

>  <Cat> (2,920)
E0750

>  <Name> (2,920)
Dihydrouracil

>  <Synonyms> (2,920)
5,6-Dihydrouracil

>  <Target> (2,920)
Others

>  <Form> (2,920)
free base

>  <CAS> (2,920)
504-07-4

>  <URL> (2,920)
http://www.selleckchem.com/products/dihydrouracil.html

$$$$

csChFnd80/04192409502D

 38 43  0  0  0  0  0  0  0  0999 V2000
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 22  3  1  1  0  0  0
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 13 17  1  1  0  0  0
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 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  1  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,921)
8402

>  <Formula> (2,921)
C25H22O10

>  <MolWeight> (2,921)
482.43618

>  <Cat> (2,921)
E0758

>  <Name> (2,921)
Silydianin

>  <Synonyms> (2,921)
N/A

>  <Target> (2,921)
phosphatase

>  <Form> (2,921)
free base

>  <CAS> (2,921)
29782-68-1

>  <URL> (2,921)
http://www.selleckchem.com/products/silydianin.html

$$$$

csChFnd80/04192409502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.6170    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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425629-94-3

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349093-44-3

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62289-81-0

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Compound 10w

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free base

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1336890-05-1

>  <URL> (2,927)
http://www.selleckchem.com/products/compound-10w.html

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C25H26ClN3O5

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Rebamipide mofetil

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Procollagen C Proteinase

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free base

>  <CAS> (2,928)
1527495-76-6

>  <URL> (2,928)
http://www.selleckchem.com/products/rebamipide-mofetil.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,929)
8459

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C7H12NaO3

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ERG240

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Transferase

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free base

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1415683-79-2

>  <URL> (2,929)
http://www.selleckchem.com/products/erg240.html

$$$$

csChFnd80/04192409502D

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8460

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C25H17ClN4O3

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NAV-2729

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Ras

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free base

>  <CAS> (2,930)
419547-11-8

>  <URL> (2,930)
http://www.selleckchem.com/products/nav-2729.html

$$$$

csChFnd80/04192409502D

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8466

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C14H14N2O3S

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E1064

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MINA53 inhibitor (Compound 10)

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N/A

>  <Target> (2,931)
Others

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free base

>  <URL> (2,931)
http://www.selleckchem.com/products/mina53-inhibitor-compound-10.html

$$$$

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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,932)
8467

>  <Formula> (2,932)
C19H20ClN5O

>  <MolWeight> (2,932)
369.848

>  <Cat> (2,932)
E1065

>  <Name> (2,932)
SBP-3264

>  <Target> (2,932)
Serine/threonin kinase

>  <Form> (2,932)
free base

>  <URL> (2,932)
http://www.selleckchem.com/products/sbp-3264.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   15.7290    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  2  9  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (2,933)
8469

>  <Formula> (2,933)
C15H13ClN4O2

>  <MolWeight> (2,933)
316.74232

>  <Cat> (2,933)
E1080

>  <Name> (2,933)
HG106

>  <Target> (2,933)
Others

>  <Form> (2,933)
free base

>  <CAS> (2,933)
928712-10-1

>  <URL> (2,933)
http://www.selleckchem.com/products/hg106.html

$$$$

csChFnd80/04192409502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,934)
8471

>  <Formula> (2,934)
C7H10N2

>  <MolWeight> (2,934)
122.1677

>  <Cat> (2,934)
E1087

>  <Name> (2,934)
5-amino-2,4-dimethylpyridine?(5A-DMP)

>  <Synonyms> (2,934)
N/A

>  <Target> (2,934)
E3 Ligase 

>  <Form> (2,934)
free base

>  <CAS> (2,934)
1193-71-1

>  <URL> (2,934)
http://www.selleckchem.com/products/5-amino-2-4-dimethylpyridine-5a-dmp.html

$$$$

csChFnd80/04192409502D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,935)
8481

>  <Formula> (2,935)
C29H28F3NO5S2

>  <MolWeight> (2,935)
591.6615296

>  <Cat> (2,935)
E1142

>  <Name> (2,935)
GSK2033

>  <Target> (2,935)
Liver X Receptor

>  <Form> (2,935)
free base

>  <CAS> (2,935)
1221277-90-2

>  <URL> (2,935)
http://www.selleckchem.com/products/gsk2033.html

$$$$

csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.0950    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,936)
8483

>  <Formula> (2,936)
C21H22BrN5OS

>  <MolWeight> (2,936)
472.40128

>  <Cat> (2,936)
E1146

>  <Name> (2,936)
CHD1Li 6.11

>  <Synonyms> (2,936)
N/A

>  <Target> (2,936)
DNA/RNA Synthesis

>  <Form> (2,936)
free base

>  <CAS> (2,936)
2716890-91-2

>  <URL> (2,936)
http://www.selleckchem.com/products/chd1li-6-11.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  1  0  0  0  0  0999 V2000
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2387633-15-8

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2411853-34-2

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>  <Form> (2,941)
free base

>  <CAS> (2,941)
64302-87-0

>  <URL> (2,941)
http://www.selleckchem.com/products/r162.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,942)
8493

>  <Formula> (2,942)
C13H12ClN3O4S

>  <MolWeight> (2,942)
341.77008

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E1171

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SBI-425

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phosphatase

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free base

>  <CAS> (2,942)
1451272-71-1

>  <URL> (2,942)
http://www.selleckchem.com/products/sbi-425.html

$$$$

csChFnd80/04192409502D

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>  <Formula> (2,943)
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E1173

>  <Name> (2,943)
V-0219

>  <Target> (2,943)
Glucagon Receptor

>  <Form> (2,943)
free base

>  <CAS> (2,943)
878453-71-5

>  <URL> (2,943)
http://www.selleckchem.com/products/v-0219.html

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csChFnd80/04192409502D

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>  <Name> (2,944)
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free base

>  <CAS> (2,944)
690697-43-9

>  <URL> (2,944)
http://www.selleckchem.com/products/way-309236-a.html

$$$$

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>  <CAS> (2,945)
311795-38-7

>  <URL> (2,945)
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8524

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C13H19N5O6

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341.31986

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E2377

>  <Name> (2,946)
2¡ä-O-(2-Methoxyethyl)guanosine

>  <Synonyms> (2,946)
2'-O-MOE-rG

>  <Target> (2,946)
Others

>  <Form> (2,946)
free base

>  <CAS> (2,946)
473278-54-5

>  <URL> (2,946)
http://www.selleckchem.com/products/2--o--2-Methoxyethyl-guanosine.html

$$$$

csChFnd80/04192409502D

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8528

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C24H28N4O4S

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468.56852

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E2388

>  <Name> (2,947)
PKR-IN-2

>  <Target> (2,947)
PKR

>  <Form> (2,947)
free base

>  <CAS> (2,947)
1628428-01-2

>  <URL> (2,947)
http://www.selleckchem.com/products/pkr-in-2.html

$$$$

csChFnd80/04192409502D

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8531

>  <Formula> (2,948)
C18H30O2

>  <MolWeight> (2,948)
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E2391

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¦Á-Linolenic acid

>  <Target> (2,948)
Akt,PI3K

>  <Form> (2,948)
free base

>  <CAS> (2,948)
463-40-1

>  <URL> (2,948)
http://www.selleckchem.com/products/alpha-Linolenic-acid.html

$$$$

csChFnd80/04192409502D

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8539

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C13H13ClN2O2S

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296.77252

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E2509

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WAY-297848

>  <Target> (2,949)
Carbohydrate Metabolism

>  <Form> (2,949)
free base

>  <CAS> (2,949)
404360-27-6

>  <URL> (2,949)
http://www.selleckchem.com/products/way-297848.html

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Doxorubicin

>  <Synonyms> (2,950)
Adriamycin,Hydroxydaunorubicin

>  <Target> (2,950)
Topoisomerase

>  <Form> (2,950)
free base

>  <CAS> (2,950)
23214-92-8

>  <URL> (2,950)
http://www.selleckchem.com/products/doxorubicin.html

$$$$

csChFnd80/04192409502D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.1882    5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    3.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4229    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0859    0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0859    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,951)
8552

>  <Formula> (2,951)
C16H12FN3S

>  <MolWeight> (2,951)
297.3499832

>  <Cat> (2,951)
E2630

>  <Name> (2,951)
SKF-86002

>  <Target> (2,951)
Interleukins,p38 MAPK,TNF-alpha

>  <Form> (2,951)
free base

>  <CAS> (2,951)
72873-74-6

>  <URL> (2,951)
http://www.selleckchem.com/products/skf-86002.html

$$$$

csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,952)
8560

>  <Formula> (2,952)
C15H12O

>  <MolWeight> (2,952)
208.25518

>  <Cat> (2,952)
E2641

>  <Name> (2,952)
trans-Chalcone

>  <Target> (2,952)
Fatty Acid Synthase

>  <Form> (2,952)
free base

>  <CAS> (2,952)
614-47-1

>  <URL> (2,952)
http://www.selleckchem.com/products/trans-chalcone.html

$$$$

csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7916    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 13  1  0  0  0  0
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  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,953)
8567

>  <Formula> (2,953)
C9H7Br4N3

>  <MolWeight> (2,953)
476.78798

>  <Cat> (2,953)
E2659

>  <Name> (2,953)
DMAT

>  <Target> (2,953)
Casein Kinase

>  <Form> (2,953)
free base

>  <CAS> (2,953)
749234-11-5

>  <URL> (2,953)
http://www.selleckchem.com/products/dmat.html

$$$$

csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  6 24  1  0  0  0  0
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  8 28  1  1  0  0  0
  2 29  1  6  0  0  0
  6 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,954)
8573

>  <Formula> (2,954)
C24H39NaO4

>  <MolWeight> (2,954)
414.55383

>  <Cat> (2,954)
E2683

>  <Name> (2,954)
Ursodeoxycholic acid sodium

>  <Target> (2,954)
Others

>  <Form> (2,954)
Sodium salt

>  <CAS> (2,954)
2898-95-5

>  <URL> (2,954)
http://www.selleckchem.com/products/ursodeoxycholic-acid-sodium.html

$$$$

csChFnd80/04192409502D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,955)
8575

>  <Formula> (2,955)
C19H34O3

>  <MolWeight> (2,955)
310.47146

>  <Cat> (2,955)
E2686

>  <Name> (2,955)
Methoprene

>  <Target> (2,955)
Others

>  <Form> (2,955)
free base

>  <CAS> (2,955)
40596-69-8

>  <URL> (2,955)
http://www.selleckchem.com/products/methoprene.html

$$$$

csChFnd80/04192409502D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13  8  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  2  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,956)
8589

>  <Formula> (2,956)
C16H12O6

>  <MolWeight> (2,956)
300.26288

>  <Cat> (2,956)
E2826

>  <Name> (2,956)
Hematein

>  <Target> (2,956)
Akt,Casein Kinase

>  <Form> (2,956)
free base

>  <CAS> (2,956)
475-25-2

>  <URL> (2,956)
http://www.selleckchem.com/products/hematein.html

$$$$

csChFnd80/04192409502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,957)
8590

>  <Formula> (2,957)
C16H16O5

>  <MolWeight> (2,957)
288.29524

>  <Cat> (2,957)
E2829

>  <Name> (2,957)
Alkannin

>  <Target> (2,957)
PKM

>  <Form> (2,957)
free base

>  <CAS> (2,957)
517-88-4

>  <URL> (2,957)
http://www.selleckchem.com/products/alkannin.html

$$$$

csChFnd80/04192409502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,958)
8591

>  <Formula> (2,958)
C11H8Cl2N2O

>  <MolWeight> (2,958)
255.10002

>  <Cat> (2,958)
E2832

>  <Name> (2,958)
LCS-1

>  <Target> (2,958)
SOD

>  <Form> (2,958)
free base

>  <CAS> (2,958)
41931-13-9

>  <URL> (2,958)
http://www.selleckchem.com/products/lcs-1.html

$$$$

csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.1916    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,959)
8594

>  <Formula> (2,959)
C13H7Cl3N2O3S

>  <MolWeight> (2,959)
377.63028

>  <Cat> (2,959)
E2846

>  <Name> (2,959)
FBPase-1 inhibitor-1

>  <Target> (2,959)
Carbohydrate Metabolism

>  <Form> (2,959)
free base

>  <CAS> (2,959)
883973-99-7

>  <URL> (2,959)
http://www.selleckchem.com/products/fbpase-1-inhibitor-1.html

$$$$

csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   12.1240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
 16 17  1  0  0  0  0
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 16 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 16 22  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,960)
8595

>  <Formula> (2,960)
C16H20F3N3O3

>  <MolWeight> (2,960)
359.3435096

>  <Cat> (2,960)
E2847

>  <Name> (2,960)
TPPU

>  <Target> (2,960)
Epoxide Hydrolase

>  <Form> (2,960)
free base

>  <CAS> (2,960)
1222780-33-7

>  <URL> (2,960)
http://www.selleckchem.com/products/tppu.html

$$$$

csChFnd80/04192409502D

 61 63  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,961)
8599

>  <Formula> (2,961)
C40H62N12O9

>  <MolWeight> (2,961)
854.99528

>  <Cat> (2,961)
P1107

>  <Name> (2,961)
Alamandine

>  <Target> (2,961)
Ras

>  <Form> (2,961)
free base

>  <CAS> (2,961)
1176306-10-7

>  <URL> (2,961)
http://www.selleckchem.com/products/alamandine.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,962)
8602

>  <Formula> (2,962)
C152H222N38O50

>  <MolWeight> (2,962)
3381.61368

>  <Cat> (2,962)
P1114

>  <Name> (2,962)
Dasiglucagon

>  <Target> (2,962)
Others

>  <Form> (2,962)
free base

>  <CAS> (2,962)
1544300-84-6

>  <URL> (2,962)
http://www.selleckchem.com/products/dasiglucagon.html

$$$$

csChFnd80/04192409502D

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    4.8496    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    5.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 14  8  1  6  0  0  0
  8 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,963)
8608

>  <Formula> (2,963)
C16H19N3O5

>  <MolWeight> (2,963)
333.33916

>  <Cat> (2,963)
P1152

>  <Name> (2,963)
Oglufanide

>  <Synonyms> (2,963)
H-Glu-Trp-OH, L-Glutamyl-L-tryptophan

>  <Target> (2,963)
Antiviral,Bacterial,VEGFR

>  <Form> (2,963)
free base

>  <CAS> (2,963)
38101-59-6

>  <URL> (2,963)
http://www.selleckchem.com/products/qglufanide.html

$$$$
>  <Mol_ID> (2,964)
8617

>  <Cat> (2,964)
P1165

>  <Name> (2,964)
Pep2m, myristoylated (TFA)

>  <Target> (2,964)
GluR

>  <Form> (2,964)
free base

>  <URL> (2,964)
http://www.selleckchem.com/products/pep2m--myristoylated--tfa-.html

$$$$

csChFnd80/04192409502D

 20 18  0  0  0  0  0  0  0  0999 V2000
   12.1726    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3855    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8113    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8113    0.6992    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.1122    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   11.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,965)
8627

>  <Formula> (2,965)
C8H18N3O8P

>  <MolWeight> (2,965)
315.217581

>  <Cat> (2,965)
E0510

>  <Name> (2,965)
Cidofovir hydrate

>  <Target> (2,965)
DNA/RNA Synthesis

>  <Form> (2,965)
Dihydride

>  <CAS> (2,965)
149394-66-1

>  <URL> (2,965)
http://www.selleckchem.com/products/cidofovir-hydrate.html

$$$$

csChFnd80/04192409502D

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.8503   10.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619   11.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6385   11.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2700   10.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0619   12.8113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6385   12.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   10.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2700    9.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   11.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8435   13.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   13.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   13.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4268    9.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   11.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4825    8.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6961   10.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   12.8113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268   14.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   12.8113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   10.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    7.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6401    9.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961   13.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   15.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    6.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    7.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7490    8.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5081    6.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592    9.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    7.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9592   10.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    8.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9286    6.6026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9286    9.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9286    5.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1459    7.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9286   10.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1459    8.7030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3561    6.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423   11.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561    9.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   12.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    7.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5081    8.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    1.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    2.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    4.1470    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 43  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  6  0  0  0
  9 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  1  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  6  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 45  1  6  0  0  0
 33 35  1  0  0  0  0
 34 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  1  0  0  0
 35 39  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
 39 42  1  1  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
A   51
.
M  END
>  <Mol_ID> (2,966)
8628

>  <Formula> (2,966)
C23H48N6O17RS

>  <MolWeight> (2,966)
712.72222

>  <Cat> (2,966)
E0511

>  <Name> (2,966)
Framycetin sulphate

>  <Target> (2,966)
DNA/RNA Synthesis

>  <Form> (2,966)
sulphate

>  <CAS> (2,966)
4146-30-9

>  <URL> (2,966)
http://www.selleckchem.com/products/framycetin-sulphate.html

$$$$

csChFnd80/04192409502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  9  3  1  1  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,967)
8631

>  <Formula> (2,967)
C6H14N4O2

>  <MolWeight> (2,967)
174.20096

>  <Cat> (2,967)
E0654

>  <Name> (2,967)
D-Arginine

>  <Target> (2,967)
Decarboxylase

>  <Form> (2,967)
free base

>  <CAS> (2,967)
157-06-2

>  <URL> (2,967)
http://www.selleckchem.com/products/d-arginine.html

$$$$

csChFnd80/04192409502D

 56 59  0  0  0  0  0  0  0  0999 V2000
    4.6667   25.4136    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.4136    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   20.1434    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3558    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3558    7.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5683    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5683    8.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1434    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5683    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7807    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7807   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7807   11.8999    0.0000 P   0  0  3  0  0  5  0  0  0  0  0  0
   24.9931   12.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5683   12.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9931   11.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9931   13.9998    0.0000 P   0  0  3  0  0  5  0  0  0  0  0  0
   26.2055   14.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7807   14.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2055   13.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2055   16.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5683    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9931    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2937    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2937    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5239   19.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5031   19.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5373   18.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1434    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3558    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9309    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5683    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7186    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1434    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5683    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7807    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7186    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7807    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4179   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6969   16.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5643   18.1922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.6336   17.2708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.9337   18.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.9126   17.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1251   17.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2037   19.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1654   18.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4161   15.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5960   19.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4969   17.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7476   15.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7880   16.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7663   16.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 42 20  1  6  0  0  0
 21 36  2  0  0  0  0
 22 37  2  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
 44 25  1  1  0  0  0
 46 26  1  1  0  0  0
 27 53  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  6  0  0  0
 45 56  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 49 52  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  2  0  0  0  0
 51 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
>  <Mol_ID> (2,968)
8632

>  <Formula> (2,968)
C27H33N9Na2O15P2

>  <MolWeight> (2,968)
831.529282

>  <Cat> (2,968)
E0705

>  <Name> (2,968)
Flavin Adenine Dinucleotide Disodium

>  <Target> (2,968)
Others

>  <Form> (2,968)
disodium salt

>  <CAS> (2,968)
84366-81-4

>  <URL> (2,968)
http://www.selleckchem.com/products/flavin-adenine-dinucleotide-disodium.html

$$$$

csChFnd80/04192409502D

 39 34  0  0  0  0  0  0  0  0999 V2000
    2.5133    2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    1.2116    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    1.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    0.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8154    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1246    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    2.4930    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5775    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9788    5.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    5.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7921    5.6451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0030    4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7921    7.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140    5.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    4.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.9644    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9644    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    0.7000   14.5644    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   18.4101    2.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4101    1.2116    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0108    1.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6358    0.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7121    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0214    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2087    4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8242    2.4930    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.4743    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8756    5.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3652    5.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6888    5.6451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8998    4.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6888    7.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1108    5.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5453    4.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2702    3.0594    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   15.5202    3.0594    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 37  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 34 36  1  0  0  0  0
A   38
.
A   39
.
M  END
>  <Mol_ID> (2,969)
8640

>  <Formula> (2,969)
C12H12Mg3O18P2R2

>  <MolWeight> (2,969)
579.075402

>  <Cat> (2,969)
E2692

>  <Name> (2,969)
L-Ascorbic acid 2-phosphate sesquimagnesium salt

>  <Synonyms> (2,969)
2-Phospho-L-ascorbic acid magnesium

>  <Target> (2,969)
phosphatase,RUNX

>  <Form> (2,969)
sesquimagnesium salt

>  <CAS> (2,969)
113170-55-1

>  <URL> (2,969)
http://www.selleckchem.com/products/l-ascorbic-acid-2-phosphate-sesquimagnesium-salt.html

$$$$

csChFnd80/04192409502D

 60 60  0  0  0  0  0  0  0  0999 V2000
   10.8827    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0071    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4319    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6443    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8568    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6443    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0692    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2816    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0692    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4941    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.7065    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.7065    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1313    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 56 21  1  1  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 50 54  2  0  0  0  0
 55 60  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,970)
8643

>  <Formula> (2,970)
C33H54N12O15

>  <MolWeight> (2,970)
858.85326

>  <Cat> (2,970)
P1137

>  <Name> (2,970)
Thymulin

>  <Synonyms> (2,970)
FTS

>  <Target> (2,970)
CCR,Interleukins

>  <Form> (2,970)
free base

>  <CAS> (2,970)
63958-90-7

>  <URL> (2,970)
http://www.selleckchem.com/products/thymulin.html

$$$$

csChFnd80/04192409502D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    9.9687    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1810    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1810    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,971)
8645

>  <Formula> (2,971)
C15H7N3O4

>  <MolWeight> (2,971)
293.23378

>  <Cat> (2,971)
E0090

>  <Name> (2,971)
GNF-PF-3777

>  <Synonyms> (2,971)
8-Nitrotryptanthrin

>  <Target> (2,971)
IDO/TDO

>  <Form> (2,971)
free base

>  <CAS> (2,971)
77603-42-0

>  <URL> (2,971)
http://www.selleckchem.com/products/gnf-pf-3777.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,972)
8647

>  <Formula> (2,972)
C16H19N5S

>  <MolWeight> (2,972)
313.42056

>  <Cat> (2,972)
E0335

>  <Name> (2,972)
4-MMPB

>  <Target> (2,972)
Lipoxygenase

>  <Form> (2,972)
free base

>  <CAS> (2,972)
928853-86-5

>  <URL> (2,972)
http://www.selleckchem.com/products/4-mmpb.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,973)
8663

>  <Formula> (2,973)
C40H58N8O8

>  <MolWeight> (2,973)
778.93732

>  <Cat> (2,973)
S0969

>  <Name> (2,973)
Heterophyllin B

>  <Synonyms> (2,973)
N/A

>  <Target> (2,973)
Others

>  <Form> (2,973)
free base

>  <CAS> (2,973)
145459-19-4

>  <URL> (2,973)
http://www.selleckchem.com/products/heterophyllin-b.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,974)
8664

>  <Formula> (2,974)
C27H44O2

>  <MolWeight> (2,974)
400.63706

>  <Cat> (2,974)
S1469

>  <Name> (2,974)
Calcifediol

>  <Synonyms> (2,974)
Calcidiol, Didrogyl, Hidroferol, 25-hydroxyvitamin D3, 25-Hydroxycholecalciferol

>  <Target> (2,974)
Vitamin

>  <Form> (2,974)
free base

>  <CAS> (2,974)
19356-17-3

>  <URL> (2,974)
http://www.selleckchem.com/products/Calcifediol.html

$$$$

csChFnd80/04192409502D

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>  <MolWeight> (2,975)
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>  <Cat> (2,975)
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Neoruscogenin

>  <Synonyms> (2,975)
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>  <Target> (2,975)
ROR

>  <Form> (2,975)
free base

>  <CAS> (2,975)
17676-33-4

>  <URL> (2,975)
http://www.selleckchem.com/products/neoruscogenin.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,976)
8666

>  <Formula> (2,976)
C30H26O12

>  <MolWeight> (2,976)
578.52024

>  <Cat> (2,976)
S3290

>  <Name> (2,976)
Procyanidin B2

>  <Synonyms> (2,976)
PCB2

>  <Target> (2,976)
NLRP3,PPAR

>  <Form> (2,976)
free base

>  <CAS> (2,976)
29106-49-8

>  <URL> (2,976)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,977)
8668

>  <Formula> (2,977)
C29H31NO7

>  <MolWeight> (2,977)
505.55894

>  <Cat> (2,977)
S7428

>  <Name> (2,977)
Rocaglamide

>  <Synonyms> (2,977)
Roc-A

>  <Target> (2,977)
eIF,HSP (HSP90),NF-¦ÊB

>  <Form> (2,977)
free base

>  <CAS> (2,977)
84573-16-0

>  <URL> (2,977)
http://www.selleckchem.com/products/rocaglamide.html

$$$$

csChFnd80/04192409502D

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>  <Formula> (2,978)
C11H8N2O4

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232.19222

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S7614

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MHY-1685

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mTOR

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Free base

>  <CAS> (2,978)
27406-31-1

>  <URL> (2,978)
http://www.selleckchem.com/products/mhy-1685.html

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PPAR

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265129-71-3

>  <URL> (2,979)
http://www.selleckchem.com/products/gw7647.html

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>  <Name> (2,980)
ND646

>  <Synonyms> (2,980)
N/A

>  <Target> (2,980)
Acetyl-CoA carboxylase

>  <Form> (2,980)
Free base

>  <CAS> (2,980)
1434639-57-2

>  <URL> (2,980)
http://www.selleckchem.com/products/nd646.html

$$$$

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8728

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CP 368296

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Phosphorylase

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186392-65-4

>  <URL> (2,981)
http://www.selleckchem.com/products/ingliforib.html

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>  <Mol_ID> (2,982)
8730

>  <Formula> (2,982)
C27H22ClN3O4

>  <MolWeight> (2,982)
487.93428

>  <Cat> (2,982)
S0037

>  <Name> (2,982)
Nidufexor (LMB-763)

>  <Synonyms> (2,982)
N/A

>  <Target> (2,982)
FXR

>  <Form> (2,982)
Free base

>  <CAS> (2,982)
1773489-72-7

>  <URL> (2,982)
http://www.selleckchem.com/products/nidufexor-lmb-763.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,983)
8733

>  <Formula> (2,983)
C26H27ClN4O2

>  <MolWeight> (2,983)
462.97118

>  <Cat> (2,983)
S0053

>  <Name> (2,983)
CAY10593 (VU0155069)

>  <Synonyms> (2,983)
N/A

>  <Target> (2,983)
P2 Receptor,Phospholipase (e.g. PLA)

>  <Form> (2,983)
Free base

>  <CAS> (2,983)
1130067-06-9

>  <URL> (2,983)
http://www.selleckchem.com/products/cay10593-vu0155069.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,984)
8737

>  <Formula> (2,984)
C27H33N5O4

>  <MolWeight> (2,984)
491.58202

>  <Cat> (2,984)
S0082

>  <Name> (2,984)
PH-002

>  <Synonyms> (2,984)
N/A

>  <Target> (2,984)
Others

>  <Form> (2,984)
Free base

>  <CAS> (2,984)
1311174-68-1

>  <URL> (2,984)
http://www.selleckchem.com/products/ph-002.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,985)
8741

>  <Formula> (2,985)
C21H24N8O

>  <MolWeight> (2,985)
404.46826

>  <Cat> (2,985)
S0177

>  <Name> (2,985)
XMD-17-51

>  <Synonyms> (2,985)
XMD17-51

>  <Target> (2,985)
AMPK

>  <Form> (2,985)
Free base

>  <CAS> (2,985)
1628614-50-5

>  <URL> (2,985)
http://www.selleckchem.com/products/xmd-17-51.html

$$$$

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M  END
>  <Mol_ID> (2,986)
8748

>  <Formula> (2,986)
C27H31NOS2

>  <MolWeight> (2,986)
449.67114

>  <Cat> (2,986)
S0338

>  <Name> (2,986)
NB 598

>  <Synonyms> (2,986)
N/A

>  <Target> (2,986)
Others

>  <Form> (2,986)
Free base

>  <CAS> (2,986)
131060-14-5

>  <URL> (2,986)
http://www.selleckchem.com/products/nb-598.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (2,987)
8753

>  <Formula> (2,987)
C28H27Cl2N3O4

>  <MolWeight> (2,987)
540.43768

>  <Cat> (2,987)
S0403

>  <Name> (2,987)
LY2562175

>  <Synonyms> (2,987)
N/A

>  <Target> (2,987)
FXR

>  <Form> (2,987)
Free base

>  <CAS> (2,987)
1103500-20-4

>  <URL> (2,987)
http://www.selleckchem.com/products/ly2562175.html

$$$$

csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,988)
8772

>  <Formula> (2,988)
C17H10F3N5O3S

>  <MolWeight> (2,988)
421.3532096

>  <Cat> (2,988)
S0878

>  <Name> (2,988)
AT-001

>  <Synonyms> (2,988)
Aldose reductase-IN-1

>  <Target> (2,988)
Aldose Reductase

>  <Form> (2,988)
Free base

>  <CAS> (2,988)
1355612-71-3

>  <URL> (2,988)
http://www.selleckchem.com/products/at-001.html

$$$$

csChFnd80/04192409502D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,989)
8776

>  <Formula> (2,989)
C21H30N2O6

>  <MolWeight> (2,989)
406.4727

>  <Cat> (2,989)
S1522

>  <Name> (2,989)
Tosedostat (CHR2797)

>  <Target> (2,989)
Aminopeptidase

>  <Form> (2,989)
Free base

>  <CAS> (2,989)
238750-77-1

>  <URL> (2,989)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,990)
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>  <Formula> (2,990)
C22H32O2

>  <MolWeight> (2,990)
328.48828

>  <Cat> (2,990)
S3486

>  <Name> (2,990)
AQX-016A

>  <Synonyms> (2,990)
N/A

>  <Target> (2,990)
SHIP

>  <Form> (2,990)
Free base

>  <CAS> (2,990)
849669-54-1

>  <URL> (2,990)
http://www.selleckchem.com/products/aqx-016a.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,991)
8799

>  <Formula> (2,991)
C16H19N5O

>  <MolWeight> (2,991)
297.35496

>  <Cat> (2,991)
S3522

>  <Name> (2,991)
2OH-BNPP1

>  <Synonyms> (2,991)
N/A

>  <Target> (2,991)
Serine/threonin kinase

>  <Form> (2,991)
Free base

>  <CAS> (2,991)
833481-73-5

>  <URL> (2,991)
http://www.selleckchem.com/products/2oh-bnpp1.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (2,992)
8803

>  <Formula> (2,992)
C19H20N4O

>  <MolWeight> (2,992)
320.3883

>  <Cat> (2,992)
S4455

>  <Name> (2,992)
iGOT1-01

>  <Synonyms> (2,992)
N/A

>  <Target> (2,992)
GOT

>  <Form> (2,992)
Free base

>  <CAS> (2,992)
882256-55-5

>  <URL> (2,992)
http://www.selleckchem.com/products/igot1-01.html

$$$$

csChFnd80/04192409502D

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8805

>  <Formula> (2,993)
C25H23Cl2N5O3

>  <MolWeight> (2,993)
512.38782

>  <Cat> (2,993)
S4470

>  <Name> (2,993)
CVT-11127

>  <Synonyms> (2,993)
FMK13918

>  <Target> (2,993)
SCD

>  <Form> (2,993)
Free base

>  <CAS> (2,993)
1018674-83-3

>  <URL> (2,993)
http://www.selleckchem.com/products/cvt-11127.html

$$$$

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8813

>  <Formula> (2,994)
C23H18N2O2

>  <MolWeight> (2,994)
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>  <Cat> (2,994)
S6036

>  <Name> (2,994)
ER-000444793

>  <Synonyms> (2,994)
N/A

>  <Target> (2,994)
Mitochondrial Metabolism

>  <Form> (2,994)
Free base

>  <CAS> (2,994)
792957-74-5

>  <URL> (2,994)
http://www.selleckchem.com/products/er-000444793.html

$$$$

csChFnd80/04192409502D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,995)
8814

>  <Formula> (2,995)
C28H30N4O5

>  <MolWeight> (2,995)
502.5616

>  <Cat> (2,995)
S6145

>  <Name> (2,995)
PF-05221304

>  <Synonyms> (2,995)
NSC 170984, R 6238, STAT5 Inhibitor III

>  <Target> (2,995)
Acetyl-CoA carboxylase

>  <Form> (2,995)
Free base

>  <CAS> (2,995)
1370448-25-1

>  <URL> (2,995)
http://www.selleckchem.com/products/pf-05221304.html

$$$$

csChFnd80/04192409502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,996)
8815

>  <Formula> (2,996)
C19H22N4S

>  <MolWeight> (2,996)
338.46978

>  <Cat> (2,996)
S6248

>  <Name> (2,996)
Fasnall

>  <Synonyms> (2,996)
N/A

>  <Target> (2,996)
Fatty Acid Synthase

>  <Form> (2,996)
Free base

>  <CAS> (2,996)
929978-58-5

>  <URL> (2,996)
http://www.selleckchem.com/products/fasnall.html

$$$$

csChFnd80/04192409502D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,997)
8818

>  <Formula> (2,997)
C17H15Cl3N4

>  <MolWeight> (2,997)
381.6868

>  <Cat> (2,997)
S6594

>  <Name> (2,997)
Liarozole dihydrochloride

>  <Target> (2,997)
P450 (e.g. CYP17)

>  <Form> (2,997)
Dihydrochloride

>  <CAS> (2,997)
1883548-96-6

>  <URL> (2,997)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/04192409502D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,998)
8824

>  <Formula> (2,998)
C23H27N5O2

>  <MolWeight> (2,998)
405.49278

>  <Cat> (2,998)
S6672

>  <Name> (2,998)
PF-05175157

>  <Synonyms> (2,998)
N/A

>  <Target> (2,998)
Acetyl-CoA carboxylase

>  <Form> (2,998)
Free base

>  <CAS> (2,998)
1301214-47-0

>  <URL> (2,998)
http://www.selleckchem.com/products/pf-05175157.html

$$$$

csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
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C25H23ClN2O3S2

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Free base

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2003234-63-5

>  <URL> (2,999)
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8830

>  <Formula> (3,000)
C23H18Cl2F3NO4S

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532.3595296

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>  <Synonyms> (3,000)
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>  <Target> (3,000)
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Free base

>  <CAS> (3,000)
1426802-50-7

>  <URL> (3,000)
http://www.selleckchem.com/products/gsk805.html

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csChFnd80/04192409502D

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8837

>  <Formula> (3,001)
C19H18F3N5OS

>  <MolWeight> (3,001)
421.4393296

>  <Cat> (3,001)
S6842

>  <Name> (3,001)
MF-438

>  <Synonyms> (3,001)
N/A

>  <Target> (3,001)
SCD

>  <Form> (3,001)
Free base

>  <CAS> (3,001)
921605-87-0

>  <URL> (3,001)
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>  <MolWeight> (3,002)
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>  <Cat> (3,002)
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Lipoxygenase

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4079-26-9

>  <URL> (3,002)
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IAP

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Free base

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1799328-86-1

>  <URL> (3,003)
http://www.selleckchem.com/products/astx660.html

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csChFnd80/04192409502D

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>  <Mol_ID> (3,004)
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>  <Formula> (3,004)
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>  <MolWeight> (3,004)
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N/A

>  <Target> (3,004)
Ras

>  <Form> (3,004)
Free base

>  <CAS> (3,004)
1698055-85-4

>  <URL> (3,004)
http://www.selleckchem.com/products/ars-1620.html

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csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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RMC-4550

>  <Synonyms> (3,005)
N/A

>  <Target> (3,005)
phosphatase

>  <Form> (3,005)
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>  <CAS> (3,005)
2172651-73-7

>  <URL> (3,005)
http://www.selleckchem.com/products/rmc-4550.html

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csChFnd80/04192409502D

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>  <Synonyms> (3,006)
N/A

>  <Target> (3,006)
Ras

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>  <CAS> (3,006)
2296729-00-3

>  <URL> (3,006)
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M  END
>  <Mol_ID> (3,007)
8872

>  <Formula> (3,007)
C27H23F6NO6S

>  <MolWeight> (3,007)
603.5300392

>  <Cat> (3,007)
S8860

>  <Name> (3,007)
Cintirorgon (LYC-55716)

>  <Synonyms> (3,007)
N/A

>  <Target> (3,007)
ROR

>  <Form> (3,007)
Free base

>  <CAS> (3,007)
2055536-64-4

>  <URL> (3,007)
http://www.selleckchem.com/products/cintirorgon-lyc-55716.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (3,008)
8875

>  <Formula> (3,008)
C29H29Cl3FN3O4

>  <MolWeight> (3,008)
608.9156632

>  <Cat> (3,008)
S8881

>  <Name> (3,008)
DS-1001b (DS 1001)

>  <Synonyms> (3,008)
DS-1001

>  <Target> (3,008)
Dehydrogenase

>  <Form> (3,008)
Free base

>  <CAS> (3,008)
1898207-64-1

>  <URL> (3,008)
http://www.selleckchem.com/products/ds-1001b.html

$$$$

csChFnd80/04192409502D

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>  <Mol_ID> (3,009)
8878

>  <Formula> (3,009)
C14H24N4O4

>  <MolWeight> (3,009)
312.36476

>  <Cat> (3,009)
S8891

>  <Name> (3,009)
JHU-083

>  <Synonyms> (3,009)
Ethyl 2-(2-Amino-4-methylpentanamido)-DON

>  <Target> (3,009)
Glutaminase

>  <Form> (3,009)
Free base

>  <CAS> (3,009)
1998725-11-3

>  <URL> (3,009)
http://www.selleckchem.com/products/jhu-083.html

$$$$

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M  END
>  <Mol_ID> (3,010)
8886

>  <Formula> (3,010)
C28H44N4O8

>  <MolWeight> (3,010)
564.67096

>  <Cat> (3,010)
S8939

>  <Name> (3,010)
Mizagliflozin (KWA 0711)

>  <Synonyms> (3,010)
N/A

>  <Target> (3,010)
SGLT

>  <Form> (3,010)
Free base

>  <CAS> (3,010)
666843-10-3

>  <URL> (3,010)
http://www.selleckchem.com/products/mizagliflozin.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (3,011)
8887

>  <Formula> (3,011)
C51H34N6Na6O23S6

>  <MolWeight> (3,011)
1429.17068

>  <Cat> (3,011)
S8942

>  <Name> (3,011)
Suramin sodium salt

>  <Synonyms> (3,011)
Suramin hexasodium salt

>  <Target> (3,011)
DNA/RNA Synthesis,Sirtuin,Topoisomerase

>  <Form> (3,011)
Sodium salt

>  <CAS> (3,011)
129-46-4

>  <URL> (3,011)
http://www.selleckchem.com/products/suramin-sodium-salt.html

$$$$

csChFnd80/04192409502D

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M  END
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8888

>  <Formula> (3,012)
C30H30F2N6O3

>  <MolWeight> (3,012)
560.5944064

>  <Cat> (3,012)
S8955

>  <Name> (3,012)
Sotorasib (AMG510) racemate

>  <Synonyms> (3,012)
N/A

>  <Target> (3,012)
Ras

>  <Form> (3,012)
Free base

>  <CAS> (3,012)
2252403-56-6

>  <URL> (3,012)
http://www.selleckchem.com/products/amg-510-racemate.html

$$$$

csChFnd80/04192409502D

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8890

>  <Formula> (3,013)
C31H28N6O2

>  <MolWeight> (3,013)
516.59302

>  <Cat> (3,013)
S8959

>  <Name> (3,013)
BI-2852

>  <Synonyms> (3,013)
N/A

>  <Target> (3,013)
Ras

>  <Form> (3,013)
Free base

>  <CAS> (3,013)
2375482-51-0

>  <URL> (3,013)
http://www.selleckchem.com/products/bi-2852.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (3,014)
8895

>  <Formula> (3,014)
C18H24ClN7OS

>  <MolWeight> (3,014)
421.94746

>  <Cat> (3,014)
S8987

>  <Name> (3,014)
TNO155

>  <Synonyms> (3,014)
N/A

>  <Target> (3,014)
phosphatase

>  <Form> (3,014)
Free base

>  <CAS> (3,014)
1801765-04-7

>  <URL> (3,014)
http://www.selleckchem.com/products/tno155.html

$$$$

csChFnd80/04192409502D

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>  <Formula> (3,015)
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>  <MolWeight> (3,015)
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>  <Cat> (3,015)
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>  <Name> (3,015)
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>  <Synonyms> (3,015)
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>  <Target> (3,015)
PPAR

>  <Form> (3,015)
Free base

>  <CAS> (3,015)
94987-08-3

>  <URL> (3,015)
http://www.selleckchem.com/products/gypenoside-xlix.html

$$$$

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M  END
>  <Mol_ID> (3,016)
8906

>  <Formula> (3,016)
C57H73FN10O11S2

>  <MolWeight> (3,016)
1157.3783232

>  <Cat> (3,016)
S9672

>  <Name> (3,016)
PROTAC SGK3 degrader-1

>  <Synonyms> (3,016)
SGK3-PROTAC1

>  <Target> (3,016)
PROTAC,SGK

>  <Form> (3,016)
Free base

>  <CAS> (3,016)
2381320-35-8

>  <URL> (3,016)
http://www.selleckchem.com/products/protac-sgk3-degrader-1.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (3,017)
8914

>  <Formula> (3,017)
C14H11NO3

>  <MolWeight> (3,017)
241.24204

>  <Cat> (3,017)
S9829

>  <Name> (3,017)
BVT-948

>  <Synonyms> (3,017)
N/A

>  <Target> (3,017)
phosphatase

>  <Form> (3,017)
Free base

>  <CAS> (3,017)
39674-97-0

>  <URL> (3,017)
http://www.selleckchem.com/products/alc-0315-offline.html

$$$$

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M  END
>  <Mol_ID> (3,018)
8933

>  <Formula> (3,018)
C22H21Cl2N7O

>  <MolWeight> (3,018)
470.35444

>  <Cat> (3,018)
E0116

>  <Name> (3,018)
PF-06446846 hydrochloride

>  <Synonyms> (3,018)
PF846

>  <Target> (3,018)
PCSK9

>  <Form> (3,018)
Hydrochloride

>  <CAS> (3,018)
1632250-50-0

>  <URL> (3,018)
http://www.selleckchem.com/products/pf-06446846-hydrochloride.html

$$$$

csChFnd80/04192409502D

 14 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,019)
8940

>  <Formula> (3,019)
C6H13NO6S

>  <MolWeight> (3,019)
227.23552

>  <Cat> (3,019)
E0178

>  <Name> (3,019)
Cysteamine bitartrate

>  <Synonyms> (3,019)
Mercaptamine bitartrate

>  <Target> (3,019)
Others

>  <Form> (3,019)
Bitartrate

>  <CAS> (3,019)
27761-19-9

>  <URL> (3,019)
http://www.selleckchem.com/products/cysteamine-bitartrate.html

$$$$

csChFnd80/04192409502D

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M  END
>  <Mol_ID> (3,020)
8944

>  <Formula> (3,020)
C26H25F3N2O4S

>  <MolWeight> (3,020)
518.5479096

>  <Cat> (3,020)
E0326

>  <Name> (3,020)
S18-000003

>  <Synonyms> (3,020)
N/A

>  <Target> (3,020)
ROR

>  <Form> (3,020)
Free base

>  <CAS> (3,020)
2068119-11-7

>  <URL> (3,020)
http://www.selleckchem.com/products/s18-000003.html

$$$$

csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,021)
8945

>  <Formula> (3,021)
C24H19NO7S

>  <MolWeight> (3,021)
465.47516

>  <Cat> (3,021)
E0355

>  <Name> (3,021)
CVT-10216

>  <Target> (3,021)
Dehydrogenase

>  <Form> (3,021)
Free base

>  <CAS> (3,021)
1005334-57-5

>  <URL> (3,021)
http://www.selleckchem.com/products/cvt-10216.html

$$$$

csChFnd80/04192409502D

 30 35  0  0  0  0  0  0  0  0999 V2000
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2764880-87-5

>  <URL> (3,022)
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>  <Formula> (3,023)
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E1205

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>  <Target> (3,023)
PDE

>  <Form> (3,023)
Free base

>  <CAS> (3,023)
2275774-60-0

>  <URL> (3,023)
http://www.selleckchem.com/products/bay-2666605.html

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>  <CAS> (3,024)
1693734-80-3

>  <URL> (3,024)
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>  <Formula> (3,025)
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>  <MolWeight> (3,025)
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>  <Cat> (3,025)
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>  <Name> (3,025)
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>  <Target> (3,025)
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>  <Form> (3,025)
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>  <CAS> (3,025)
35954-65-5

>  <URL> (3,025)
http://www.selleckchem.com/products/fr054.html

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1346564-56-4

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349438-74-0

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http://www.selleckchem.com/products/way-296817.html

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146670-40-8

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M  END
>  <Mol_ID> (3,030)
9027

>  <Formula> (3,030)
C49H62N10O16S3

>  <MolWeight> (3,030)
1143.26898

>  <Cat> (3,030)
P1032

>  <Name> (3,030)
CCK Octapeptide (Sincalide)

>  <Synonyms> (3,030)
Cholecystokinin Octapeptide, CCK-OP, CCK-8, SQ 19,844

>  <Target> (3,030)
Others

>  <Form> (3,030)
Free base

>  <CAS> (3,030)
25126-32-3

>  <URL> (3,030)
http://www.selleckchem.com/products/Sincalide(Kinevac).html

$$$$

csChFnd80/04192409502D

102104  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,031)
9031

>  <Formula> (3,031)
C65H99F3N18O15S

>  <MolWeight> (3,031)
1461.6533696

>  <Cat> (3,031)
P1129

>  <Name> (3,031)
Substance P TFA

>  <Synonyms> (3,031)
Neurokinin P

>  <Target> (3,031)
Others

>  <Form> (3,031)
TFA

>  <CAS> (3,031)
148470-19-3

>  <URL> (3,031)
http://www.selleckchem.com/products/substance-p.html

$$$$

csChFnd80/04192409502D

101 95  0  0  0  0  0  0  0  0999 V2000
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   11.3067    5.5505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  CFW  50 BOND_GSTEREO 4
M  END
>  <Mol_ID> (3,032)
9039

>  <Formula> (3,032)
C31H43N3Na10O49S8

>  <MolWeight> (3,032)
1728.08152

>  <Cat> (3,032)
S3736

>  <Name> (3,032)
Fondaparinux Sodium (Org 31540)

>  <Synonyms> (3,032)
Natural heparin pentasaccharide Sodium, Fondaparin sodium, SR-90107A

>  <Target> (3,032)
Factor Xa

>  <Form> (3,032)
Sodium salt

>  <CAS> (3,032)
114870-03-0

>  <URL> (3,032)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$

csChFnd80/04192409502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.1249    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,033)
9040

>  <Formula> (3,033)
C10H13NO3

>  <MolWeight> (3,033)
195.21512

>  <Cat> (3,033)
S5797

>  <Name> (3,033)
Metyrosine

>  <Synonyms> (3,033)
¦Á-Methyltyrosine

>  <Target> (3,033)
Hydroxylase

>  <Form> (3,033)
Free base

>  <CAS> (3,033)
672-87-7

>  <URL> (3,033)
http://www.selleckchem.com/products/metyrosine.html

$$$$

csChFnd80/04192409502D

 75 78  0  0  0  0  0  0  0  0999 V2000
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   11.9001    6.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001   10.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4001    4.8498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 39  1  0  0  0  0
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 73 75  2  0  0  0  0
 74 75  1  0  0  0  0
M  END
>  <Mol_ID> (3,034)
9055

>  <Formula> (3,034)
C46H65N15O12S2

>  <MolWeight> (3,034)
1084.2316

>  <Cat> (3,034)
P1020

>  <Name> (3,034)
Argipressin acetate

>  <Synonyms> (3,034)
Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg-Gly-NH2(Cys1-Cys6)

>  <Target> (3,034)
5-alpha Reductase

>  <Form> (3,034)
Acetate

>  <CAS> (3,034)
113-79-1

>  <URL> (3,034)
http://www.selleckchem.com/peptide/argipressin-acetate.html

$$$$

csChFnd80/04192409502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.9062    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6936    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9936    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7249   10.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   10.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  1  0  0  0
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  2  5  1  6  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 18 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,035)
9060

>  <Formula> (3,035)
C18H24N2O4S

>  <MolWeight> (3,035)
364.45916

>  <Cat> (3,035)
S9464

>  <Name> (3,035)
Tranylcypromine Sulfate

>  <Synonyms> (3,035)
Parnate

>  <Target> (3,035)
MAO

>  <Form> (3,035)
Sulfate

>  <CAS> (3,035)
13492-01-8

>  <URL> (3,035)
http://www.selleckchem.com/products/tranylcypromine-sulfate.html

$$$$

csChFnd80/04192409502D

 49 54  0  0  0  0  0  0  0  0999 V2000
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   17.9287   14.3109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2701   15.3922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8475   12.6523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  2  0  0  0  0
 27 36  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 35 36  2  0  0  0  0
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 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (3,036)
9064

>  <Formula> (3,036)
C36H41Cl2F3N6O2

>  <MolWeight> (3,036)
717.6509496

>  <Cat> (3,036)
E1157

>  <Name> (3,036)
Pan-RAS-IN-1

>  <Target> (3,036)
Ras

>  <Form> (3,036)
Free base

>  <CAS> (3,036)
1835283-94-7

>  <URL> (3,036)
http://www.selleckchem.com/products/pan-ras-in-1.html

$$$$

csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.1890    4.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8921    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7015    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3604    2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9297    1.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    2.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    1.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0247    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3037    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8783    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4363    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0109    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2899    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  5 14  2  0  0  0  0
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  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,037)
9065

>  <Formula> (3,037)
C20H18N6O3

>  <MolWeight> (3,037)
390.39532

>  <Cat> (3,037)
E2818

>  <Name> (3,037)
MARK4 inhibitor 1

>  <Target> (3,037)
AMPK

>  <Form> (3,037)
Free base

>  <CAS> (3,037)
2271081-58-2

>  <URL> (3,037)
http://www.selleckchem.com/products/mark4-inhibitor-1.html

$$$$

csChFnd80/04192409502D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.3082    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    4.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1579    6.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3705    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828    6.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3705    8.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    9.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3705    4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3705    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828    4.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7953    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 21  1  0  0  0  0
 12 28  1  0  0  0  0
 13 30  1  0  0  0  0
 14 34  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,038)
9075

>  <Formula> (3,038)
C26H20O10

>  <MolWeight> (3,038)
492.431

>  <Cat> (3,038)
S0922

>  <Name> (3,038)
Salvianolic acid C

>  <Synonyms> (3,038)
N/A

>  <Target> (3,038)
P450 (e.g. CYP17)

>  <Form> (3,038)
Free base

>  <CAS> (3,038)
115841-09-3

>  <URL> (3,038)
http://www.selleckchem.com/products/salvianolic-acid-c.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.0366    7.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595    8.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2902    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518    8.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    6.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    6.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    8.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    4.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2745    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7764    2.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 13  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 13  5  1  1  0  0  0
 14  8  1  1  0  0  0
  9 15  2  0  0  0  0
 23 10  1  1  0  0  0
 11 24  1  0  0  0  0
 12 29  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  6  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  6  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,039)
9084

>  <Formula> (3,039)
C25H32O4

>  <MolWeight> (3,039)
396.51918

>  <Cat> (3,039)
E0742

>  <Name> (3,039)
Melengestrol Acetate

>  <Target> (3,039)
CYP450

>  <Form> (3,039)
Acetate

>  <CAS> (3,039)
2919-66-6

>  <URL> (3,039)
http://www.selleckchem.com/products/melengestrol-acetate.html

$$$$

csChFnd80/04192409502D

 34 40  0  0  0  0  0  0  0  0999 V2000
   13.7946    0.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4043    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2272    1.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2272    4.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7043    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7043    1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5586    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5586    3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3043    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3043    1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7712    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7712    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  1  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 13 16  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Mol_ID> (3,040)
9090

>  <Formula> (3,040)
C25H26N8O

>  <MolWeight> (3,040)
454.52694

>  <Cat> (3,040)
E1191

>  <Name> (3,040)
GDC-1971

>  <Synonyms> (3,040)
compound 199

>  <Target> (3,040)
phosphatase

>  <Form> (3,040)
Free base

>  <CAS> (3,040)
2377352-49-1

>  <URL> (3,040)
https://www.selleckchem.com/products/gdc-1971.html

$$$$

csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.0023    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3085    2.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981    4.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1288    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.9710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3655    5.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 18  5  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,041)
9092

>  <Formula> (3,041)
C15H28O3

>  <MolWeight> (3,041)
256.38102

>  <Cat> (3,041)
E1244

>  <Name> (3,041)
FINO2

>  <Target> (3,041)
Peroxidases

>  <Form> (3,041)
Free base

>  <CAS> (3,041)
869298-31-7

>  <URL> (3,041)
https://www.selleckchem.com/products/fino2.html

$$$$

csChFnd80/04192409502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    1.9670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,042)
9094

>  <Formula> (3,042)
C8H10ClNO4

>  <MolWeight> (3,042)
219.6223

>  <Cat> (3,042)
E1257

>  <Name> (3,042)
(R,S)-3,5-DHPG Hydrochloride

>  <Synonyms> (3,042)
DHPG, Dihydroxy phenylglycine

>  <Target> (3,042)
GluR

>  <Form> (3,042)
Hydrochloride

>  <CAS> (3,042)
19641-83-9

>  <URL> (3,042)
https://www.selleckchem.com/products/-r-s--3-5-dhpg.html

$$$$

csChFnd80/04192409502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,043)
9096

>  <Formula> (3,043)
C8H4N4O6

>  <MolWeight> (3,043)
252.14056

>  <Cat> (3,043)
E1259

>  <Name> (3,043)
DNQX

>  <Synonyms> (3,043)
FG 9041

>  <Target> (3,043)
Calcium Channel,GluR

>  <Form> (3,043)
Free base

>  <CAS> (3,043)
2379-57-9

>  <URL> (3,043)
https://www.selleckchem.com/products/dnqx.html

$$$$

csChFnd80/04192409502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4248    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  8 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,044)
9101

>  <Formula> (3,044)
C20H13ClF2N4O4S

>  <MolWeight> (3,044)
478.8564264

>  <Cat> (3,044)
E2375

>  <Name> (3,044)
PI3K/mTOR Inhibitor-2

>  <Target> (3,044)
mTOR,PI3K

>  <Form> (3,044)
Free base

>  <CAS> (3,044)
1848242-58-9

>  <URL> (3,044)
https://www.selleckchem.com/products/pi3k-mtor-inhibitor-2.html

$$$$

csChFnd80/04192409502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.7442    3.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9568    3.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    1.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692    3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9568    5.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    1.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    3.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9624    2.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4914    4.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    2.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2789    4.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    5.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
 10  6  1  6  0  0  0
 12  7  1  1  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,045)
9104

>  <Formula> (3,045)
C6H10O8

>  <MolWeight> (3,045)
210.1388

>  <Cat> (3,045)
E2694

>  <Name> (3,045)
D-Saccharic acid 1,4-lactone monohydrate

>  <Target> (3,045)
Others

>  <Form> (3,045)
Monohydrate

>  <CAS> (3,045)
61278-30-6

>  <URL> (3,045)
http://www.selleckchem.com/products/d-saccharic-acid-1-4-lactone-monohydrate.html

$$$$

csChFnd80/04192409502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,046)
9115

>  <Formula> (3,046)
C4H9N3O2

>  <MolWeight> (3,046)
131.13316

>  <Cat> (3,046)
E1223

>  <Name> (3,046)
RGX-202

>  <Target> (3,046)
Apoptosis related

>  <Form> (3,046)
Free base

>  <CAS> (3,046)
353-09-3

>  <URL> (3,046)
https://www.selleckchem.com/products/rgx-202.html

$$$$
Pyrimidine
csChFnd80/04192409502D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,047)
9385

>  <Formula> (3,047)
C4H4N2

>  <MolWeight> (3,047)
80.08796

>  <Cat> (3,047)
E4265

>  <Name> (3,047)
Pyrimidine

>  <Synonyms> (3,047)
Pyrimidine

>  <Target> (3,047)
Others

>  <Form> (3,047)
free base

>  <CAS> (3,047)
289-95-2

>  <URL> (3,047)
https://www.selleckchem.com/products/pyrimidine.html

$$$$
Ricinoleic acid
csChFnd80/04192409502D

 21 20  0  0  1  0  0  0  0  0999 V2000
   13.8600    5.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (3,048)
9555

>  <Formula> (3,048)
C18H34O3

>  <MolWeight> (3,048)
298.46076

>  <Cat> (3,048)
E4092

>  <Name> (3,048)
Ricinoleic acid

>  <Synonyms> (3,048)
Ricinoleic acid

>  <Target> (3,048)
Others

>  <Form> (3,048)
free base

>  <CAS> (3,048)
141-22-0

>  <URL> (3,048)
https://www.selleckchem.com/products/ricinoleic-acid.html

$$$$
2,3-Dihydroxy-6-methyl-7-(phenylmethyl)-4-propyl-1-naphthalenecarboxylic acid
csChFnd80/04192409502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
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  4 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
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 12 15  1  0  0  0  0
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 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,049)
9611

>  <Formula> (3,049)
C22H22O4

>  <MolWeight> (3,049)
350.40768

>  <Cat> (3,049)
S8928

>  <Name> (3,049)
FX11

>  <Synonyms> (3,049)
LDHA Inhibitor FX11

>  <Target> (3,049)
LDH

>  <Form> (3,049)
Free base

>  <CAS> (3,049)
213971-34-7

>  <URL> (3,049)
https://www.selleckchem.com/products/fx11.html

$$$$
2105904-82-1.MOL
csChFnd80/04192409502D

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 16 18  1  0  0  0  0
 21 16  1  6  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 26 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,050)
9612

>  <Formula> (3,050)
C20H24ClFN4O9P2

>  <MolWeight> (3,050)
580.8248852

>  <Cat> (3,050)
S8908

>  <Name> (3,050)
AB680

>  <Target> (3,050)
CD markers

>  <Form> (3,050)
Free base

>  <CAS> (3,050)
2105904-82-1

>  <URL> (3,050)
https://www.selleckchem.com/products/ab680.html

$$$$
0Chemicalbook496791-37-8.MOL
csChFnd80/04192409502D

 32 35  0  0  1  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (3,051)
9614

>  <Formula> (3,051)
C21H27N5O5S

>  <MolWeight> (3,051)
461.53458

>  <Cat> (3,051)
S7919

>  <Name> (3,051)
AR-C155858

>  <Target> (3,051)
MCT

>  <Form> (3,051)
Free base

>  <CAS> (3,051)
496791-37-8

>  <URL> (3,051)
https://www.selleckchem.com/products/ar-c155858.html

$$$$
5-(2,4-Dihydroxyphenyl)-2,4-dihydro-4-(4-methylphenyl)-3H-1,2,4-triazol-3-one
csChFnd80/04192409502D

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M  END
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9616

>  <Formula> (3,052)
C15H13N3O3

>  <MolWeight> (3,052)
283.28202

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S2949

>  <Name> (3,052)
KPLH1130

>  <Target> (3,052)
Carbohydrate Metabolism

>  <Form> (3,052)
Free base

>  <CAS> (3,052)
906669-07-6

>  <URL> (3,052)
https://www.selleckchem.com/products/kplh1130.html

$$$$
3-[4-Hydroxy-3-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-(pentyloxy)-2-naphth...
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (3,053)
9617

>  <Formula> (3,053)
C28H36O4

>  <MolWeight> (3,053)
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>  <Cat> (3,053)
S2833

>  <Name> (3,053)
UVI 3003

>  <Target> (3,053)
Retinoid Receptor

>  <Form> (3,053)
Free base

>  <CAS> (3,053)
847239-17-2

>  <URL> (3,053)
https://www.selleckchem.com/products/uvi-3003.html

$$$$
2-(2-Hexylcyclopentylidene)hydrazinecarbothioamide
csChFnd80/04192409502D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  CFW   7 B_NG_STER 3
M  END
>  <Mol_ID> (3,054)
9622

>  <Formula> (3,054)
C12H23N3S

>  <MolWeight> (3,054)
241.39612

>  <Cat> (3,054)
S0857

>  <Name> (3,054)
BLT-1

>  <Synonyms> (3,054)
Block lipid transport-1

>  <Target> (3,054)
Others

>  <Form> (3,054)
Free base

>  <CAS> (3,054)
321673-30-7

>  <URL> (3,054)
https://www.selleckchem.com/products/blt-1.html

$$$$
N-[(4-Chlorophenyl)methyl]-1-[(3,5-dichlorophenyl)sulfonyl]-4-piperidinecarbo...
csChFnd80/04192409502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
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9623

>  <Formula> (3,055)
C19H19Cl3N2O3S

>  <MolWeight> (3,055)
461.78976

>  <Cat> (3,055)
S0755

>  <Name> (3,055)
SLC13A5-IN-1

>  <Target> (3,055)
Sodium Channel

>  <Form> (3,055)
Free base

>  <CAS> (3,055)
2227548-95-8

>  <URL> (3,055)
https://www.selleckchem.com/products/slc13a5-in-1.html

$$$$

csChFnd80/04192409502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
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9626

>  <Formula> (3,056)
C24H19BFNO5S

>  <MolWeight> (3,056)
463.2857632

>  <Cat> (3,056)
S0424

>  <Name> (3,056)
HA130

>  <Target> (3,056)
PDE

>  <Form> (3,056)
Free base

>  <CAS> (3,056)
1229652-21-4

>  <URL> (3,056)
https://www.selleckchem.com/products/ha130.html

$$$$
(3Î±,5Î²,6Î±,7Î±)-6-Ethyl-24-norcholane-3,7,23-triol
csChFnd80/04192409502D

 33 36  0  0  1  0  0  0  0  0999 V2000
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    5.3348    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4668    4.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4668    7.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3720    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4514    6.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518    3.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403    8.8129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  6  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  1  0  0  0
 14  1  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  6  0  0  0
 17  2  1  6  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 32  1  1  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21  3  1  1  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23  4  1  6  0  0  0
 24 28  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  6  0  0  0
 28 11  1  6  0  0  0
M  END
>  <Mol_ID> (3,057)
9628

>  <Formula> (3,057)
C25H44O3

>  <MolWeight> (3,057)
392.61506

>  <Cat> (3,057)
S0033

>  <Name> (3,057)
BAR502

>  <Synonyms> (3,057)
Compound 30

>  <Target> (3,057)
FXR

>  <Form> (3,057)
Ester

>  <CAS> (3,057)
1612191-86-2

>  <URL> (3,057)
https://www.selleckchem.com/products/bar502.html

$$$$
L-Ascorbic acid, 2-(dihydrogen phosphate), magnesium salt, hydrate (2:3:?)
csChFnd80/04192409502D

 19 17  0  0  0  0  0  0  0  0999 V2000
    2.6675    4.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.2128    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    3.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    6.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    7.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845    6.6361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0913    6.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235    8.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    4.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    6.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    5.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6686    7.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    4.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    1.5400    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    5.1687    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
M  END
>  <Mol_ID> (3,058)
9640

>  <Formula> (3,058)
C6H11MgO10P

>  <MolWeight> (3,058)
298.424301

>  <Cat> (3,058)
E2909

>  <Name> (3,058)
L-Ascorbic acid 2-phosphate sesquimagnesium salt hydrate

>  <Synonyms> (3,058)
L-Ascorbic acid 2-phosphate magnesium hydrate, 2-Phospho-L-ascorbic acid magnesium hydrate

>  <Target> (3,058)
runx2A

>  <Form> (3,058)
Salt

>  <CAS> (3,058)
1713265-25-8

>  <URL> (3,058)
https://www.selleckchem.com/products/l-ascorbic-acid-2-phosphate-sesquimagnesium-salt-hydrate.html

$$$$
Sodium pyruvate
csChFnd80/04192409502D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,059)
9647

>  <Formula> (3,059)
C3H4NaO3

>  <MolWeight> (3,059)
111.05183

>  <Cat> (3,059)
E2902

>  <Name> (3,059)
Sodium Pyruvate

>  <Synonyms> (3,059)
Sodium 2-oxopropanoate

>  <Target> (3,059)
Others

>  <Form> (3,059)
Sodium

>  <CAS> (3,059)
113-24-6

>  <URL> (3,059)
https://www.selleckchem.com/products/sodium-pyruvate.html

$$$$
728865-23-4.MOL
csChFnd80/04192409502D

 32 34  0  0  1  0  0  0  0  0999 V2000
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9296    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6441    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  1  0  0  0
 25  9  1  0  0  0  0
 26 27  1  6  0  0  0
 26 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,060)
9654

>  <Formula> (3,060)
C24H27N3O5

>  <MolWeight> (3,060)
437.48828

>  <Cat> (3,060)
E2890

>  <Name> (3,060)
CHIR-090

>  <Target> (3,060)
Antibiotics

>  <Form> (3,060)
Free base

>  <CAS> (3,060)
728865-23-4

>  <URL> (3,060)
https://www.selleckchem.com/products/chir-090.html

$$$$
Dextrothyroxine sodium
csChFnd80/04192409502D

 25 25  0  0  0  0  0  0  0  0999 V2000
    8.0021    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    3.0800    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.0800    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   10.7800    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   12.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3336   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   13.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   14.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,061)
9662

>  <Formula> (3,061)
C15H11I4NNaO4

>  <MolWeight> (3,061)
799.85979

>  <Cat> (3,061)
E2877

>  <Name> (3,061)
dextrothyroxine sodium

>  <Target> (3,061)
THR

>  <Form> (3,061)
Sodium

>  <CAS> (3,061)
137-53-1

>  <URL> (3,061)
https://www.selleckchem.com/products/dextrothyroxine-sodium.html

$$$$
Pemafibrate
csChFnd80/04192409502D

 36 39  0  0  1  0  0  0  0  0999 V2000
    6.6685    6.5772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    6.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   11.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   13.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3337   14.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   14.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   15.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   15.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    9.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145    4.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    4.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   11.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   11.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,062)
9663

>  <Formula> (3,062)
C28H30N2O6

>  <MolWeight> (3,062)
490.5476

>  <Cat> (3,062)
E2876

>  <Name> (3,062)
pemafibrate

>  <Synonyms> (3,062)
K-877

>  <Target> (3,062)
PPAR

>  <Form> (3,062)
free base

>  <CAS> (3,062)
848259-27-8

>  <URL> (3,062)
https://www.selleckchem.com/products/pemafibrate.html

$$$$
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-, hydrochloride (1:1)
csChFnd80/04192409502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.0011    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,063)
9676

>  <Formula> (3,063)
C23H19ClN2O3

>  <MolWeight> (3,063)
406.86156

>  <Cat> (3,063)
E2671

>  <Name> (3,063)
SR 2640 hydrochloride

>  <Target> (3,063)
Lipoxygenase

>  <Form> (3,063)
hydrochloride

>  <CAS> (3,063)
146662-42-2

>  <URL> (3,063)
https://www.selleckchem.com/products/sr-2640-hydrochloride.html

$$$$
Soyasaponin I
csChFnd80/04192409502D

 69 76  0  0  1  0  0  0  0  0999 V2000
   15.6057   13.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7595    8.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4545   13.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4764   10.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598   10.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4865    8.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   15.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3390   16.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1993   10.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1892   12.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   10.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   11.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0042   10.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0042   11.5501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6706    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3379    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379   12.3201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6706   12.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6706    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6715   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6715   11.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379   13.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    9.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   12.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6715   14.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0053   13.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3390   11.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3390   14.6301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6726   12.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6726   13.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    5.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0031    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0031    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6695    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0011    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3336    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3336    9.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6550    8.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   10.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   10.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 10 47  1  0  0  0  0
 11 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 20 21  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 67  1  1  0  0  0
 28  1  1  6  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29  2  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31  3  1  1  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 68  1  1  0  0  0
 34 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39  4  1  0  0  0  0
 39  6  1  1  0  0  0
 39 43  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
 41 69  1  6  0  0  0
 42 44  1  0  0  0  0
 43  7  1  6  0  0  0
 44  8  1  6  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46  9  1  6  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 49  7  1  6  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 12  1  1  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 13  1  6  0  0  0
 52 54  1  0  0  0  0
 53 14  1  6  0  0  0
 53 54  1  0  0  0  0
 54 17  1  1  0  0  0
 55 12  1  6  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 18  1  1  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 19  1  6  0  0  0
 58 60  1  0  0  0  0
 59 20  1  6  0  0  0
 59 60  1  0  0  0  0
 60 22  1  6  0  0  0
 61 18  1  6  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 23  1  1  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 24  1  1  0  0  0
 64 66  1  0  0  0  0
 65 25  1  1  0  0  0
 65 66  1  0  0  0  0
 66 26  1  6  0  0  0
M  END
>  <Mol_ID> (3,064)
9677

>  <Formula> (3,064)
C48H78O18

>  <MolWeight> (3,064)
943.12212

>  <Cat> (3,064)
E2456

>  <Name> (3,064)
Soyasaponin Bb

>  <Target> (3,064)
Aldose Reductase

>  <Form> (3,064)
free base

>  <CAS> (3,064)
51330-27-9

>  <URL> (3,064)
https://www.selleckchem.com/products/soyasaponin-bb.html

$$$$
Allocholic acid
csChFnd80/04192409502D

 34 37  0  0  1  0  0  0  0  0999 V2000
    8.0020    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    4.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    7.2727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7455    8.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    7.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192    9.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   11.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   12.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5559   11.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0020    3.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3347    3.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0020    5.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4667    3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4667    5.8659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684    6.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3720    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7573    1.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    2.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    4.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    6.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16  1  1  6  0  0  0
 16 21  1  0  0  0  0
 17  2  1  1  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19  3  1  1  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  6  0  0  0
 23 11  1  6  0  0  0
 25 27  1  0  0  0  0
 25 34  1  6  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 12  1  6  0  0  0
M  END
>  <Mol_ID> (3,065)
9678

>  <Formula> (3,065)
C24H40O5

>  <MolWeight> (3,065)
408.5714

>  <Cat> (3,065)
E2430

>  <Name> (3,065)
Allocholic acid

>  <Target> (3,065)
Others

>  <Form> (3,065)
acid

>  <CAS> (3,065)
2464-18-8

>  <URL> (3,065)
https://www.selleckchem.com/products/allocholic-acid.html

$$$$
Sodium taurodeoxycholate monohydrate
csChFnd80/04192409502D

 41 42  0  0  0  0  0  0  0  0999 V2000
    8.1632   10.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    9.7159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1341    8.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004   11.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4679    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015    8.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1352    9.7159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015    7.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4689    8.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8027    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1363    8.9459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9063   10.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3663    7.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4700    8.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    7.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    6.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021    8.4701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4668    6.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4668    8.9459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684    9.2401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3720    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7953    5.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518    4.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    8.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8405   10.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7350    1.5400    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   10.7350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  1  0  0  0
 20  1  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 37  1  6  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  6  0  0  0
 25 15  1  6  0  0  0
 25 28  1  0  0  0  0
 27 16  1  1  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 30 39  1  1  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 34 17  1  6  0  0  0
M  END
>  <Mol_ID> (3,066)
9679

>  <Formula> (3,066)
C26H47NNaO7S

>  <MolWeight> (3,066)
540.70865

>  <Cat> (3,066)
E2411

>  <Name> (3,066)
Taurodeoxycholic acid sodium hydrate

>  <Target> (3,066)
S1PR Agonist

>  <Form> (3,066)
Sodium hydrate

>  <CAS> (3,066)
110026-03-4

>  <URL> (3,066)
https://www.selleckchem.com/products/taurohyodeoxycholic-acid-sodium-salt-hydrate.html

$$$$
DPCPX
csChFnd80/04192409502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.4384    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0584    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8284    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319    5.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    7.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    7.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    7.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,067)
9700

>  <Formula> (3,067)
C16H24N4O2

>  <MolWeight> (3,067)
304.38736

>  <Cat> (3,067)
E1310

>  <Name> (3,067)
DPCPX

>  <Synonyms> (3,067)
PD 116948

>  <Target> (3,067)
Others

>  <Form> (3,067)
free base

>  <CAS> (3,067)
102146-07-6

>  <URL> (3,067)
https://www.selleckchem.com/products/dpcpx.html

$$$$
N-[2-(2,6-Dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl]-2-(tri...
csChFnd80/04192409502D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.6100    1.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6100    7.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793    7.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1993    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.8500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    2.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    5.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0392    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1340    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5793    4.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.3493    5.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6673    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3336    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
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  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 23  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,068)
9702

>  <Formula> (3,068)
C20H14F3N3O7S

>  <MolWeight> (3,068)
497.4012696

>  <Cat> (3,068)
E1300

>  <Name> (3,068)
SJ6986

>  <Target> (3,068)
E3 Ligase

>  <Form> (3,068)
free base

>  <CAS> (3,068)
2765625-93-0

>  <URL> (3,068)
https://www.selleckchem.com/products/sj6986.html

$$$$
0Chemicalbook2567914-01-4.MOL
csChFnd80/04192409502D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.9445   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9849    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  4  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9  5  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,069)
9705

>  <Formula> (3,069)
C20H18N4O5S

>  <MolWeight> (3,069)
426.44572

>  <Cat> (3,069)
E1274

>  <Name> (3,069)
TH1760

>  <Synonyms> (3,069)
Compound 18

>  <Target> (3,069)
NUDIX

>  <Form> (3,069)
free base

>  <CAS> (3,069)
2567914-01-4

>  <URL> (3,069)
https://www.selleckchem.com/products/th1760.html

$$$$
N-[(2S)-2-Hydroxy-1-oxopropyl]-L-phenylalanine
csChFnd80/04192409502D

 17 17  0  0  1  0  0  0  0  0999 V2000
    3.0800    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7000    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,070)
9706

>  <Formula> (3,070)
C12H15NO4

>  <MolWeight> (3,070)
237.2518

>  <Cat> (3,070)
E1263

>  <Name> (3,070)
Lac-Phe

>  <Target> (3,070)
Others

>  <Form> (3,070)
amino acid

>  <CAS> (3,070)
183241-73-8

>  <URL> (3,070)
https://www.selleckchem.com/products/lac-Phe.html

$$$$
3-Thiophenamine, 4-[(4-chlorophenyl)sulfonyl]tetrahydro-N-(2-methylpropyl)-, ...
csChFnd80/04192409502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3103    4.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    2.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2495    5.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    8.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    0.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6451    7.1665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    3.3165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5696    3.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8155    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3115    4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3115    6.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 16  2  0  0  0  0
 10 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12  1  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  4  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,071)
9710

>  <Formula> (3,071)
C14H20ClNO4S2

>  <MolWeight> (3,071)
365.8959

>  <Cat> (3,071)
E1220

>  <Name> (3,071)
CBR-470-1

>  <Target> (3,071)
phosphoglycerate kinase

>  <Form> (3,071)
free base

>  <CAS> (3,071)
2416095-06-0

>  <URL> (3,071)
https://www.selleckchem.com/products/cbr-470-1.html

$$$$
2-Hexyl-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-oxodecanamide
csChFnd80/04192409502D

 24 23  0  0  0  0  0  0  0  0999 V2000
    5.3348    6.9302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0012    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    9.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0046    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,072)
9711

>  <Formula> (3,072)
C19H37NO4

>  <MolWeight> (3,072)
343.50138

>  <Cat> (3,072)
E1218

>  <Name> (3,072)
K6PC-5

>  <Target> (3,072)
SPHK

>  <Form> (3,072)
free base

>  <CAS> (3,072)
756875-51-1

>  <URL> (3,072)
https://www.selleckchem.com/products/k6pc-5.html

$$$$
4-[1-[[[1-[[4-(Trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]carbonyl]amino]cy...
csChFnd80/04192409502D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.6049    5.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140    5.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8752    7.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0352    7.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0352    8.9516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5752    7.4116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0352    5.8716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7315   10.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4152    7.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1852    8.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
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  4 20  1  0  0  0  0
  7 24  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,073)
9718

>  <Formula> (3,073)
C27H21F3N2O3

>  <MolWeight> (3,073)
478.4624496

>  <Cat> (3,073)
E0612

>  <Name> (3,073)
MF-766

>  <Target> (3,073)
Prostaglandin Receptor

>  <Form> (3,073)
free base

>  <CAS> (3,073)
1050656-06-8

>  <URL> (3,073)
https://www.selleckchem.com/products/mf-766.html

$$$$

csChFnd80/04192409502D

 38 41  0  0  1  0  0  0  0  0999 V2000
   19.6752  -24.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6752  -23.5181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8493  -24.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5616  -24.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6752  -25.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5616  -23.2027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8493  -23.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6752  -22.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0466  -24.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8493  -25.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1322  -23.9823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8075  -22.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0466  -23.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2206  -24.9288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0466  -26.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0695  -23.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7308  -22.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1717  -21.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2206  -25.8892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3947  -24.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2206  -23.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3619  -22.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4780  -20.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2252  -21.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3947  -26.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5548  -24.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2714  -22.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5548  -25.8892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0652  -27.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7102  -27.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9164  -23.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5266  -21.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7381  -26.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8165  -23.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6518  -24.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9493  -25.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1233  -26.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9493  -24.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 15  1  1  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  1  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
>  <Mol_ID> (3,074)
9723

>  <Formula> (3,074)
C33H52O5

>  <MolWeight> (3,074)
528.76298

>  <Cat> (3,074)
E0214

>  <Name> (3,074)
Pachymic acid

>  <Synonyms> (3,074)
3-O-Acetyltumulosic acid

>  <Target> (3,074)
P450 (e.g. CYP17)

>  <Form> (3,074)
triterpenoid

>  <CAS> (3,074)
29070-92-6

>  <URL> (3,074)
https://www.selleckchem.com/products/pachymic-acid.html

$$$$
3-[(4-Methoxyphenyl)amino]-4-phenyl-1-(phenylmethyl)-1H-pyrrole-2,5-dione
csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2221    4.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    5.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    7.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5568    7.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8906    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    4.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    5.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275    6.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    6.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895    4.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895    7.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2232    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2232    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    8.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    9.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    7.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   10.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    7.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,075)
9725

>  <Formula> (3,075)
C24H20N2O3

>  <MolWeight> (3,075)
384.4272

>  <Cat> (3,075)
E0099

>  <Name> (3,075)
GSK3987

>  <Target> (3,075)
Liver X Receptor

>  <Form> (3,075)
free base

>  <CAS> (3,075)
264206-85-1

>  <URL> (3,075)
https://www.selleckchem.com/products/gsk3987.html

$$$$
Acridinium, 3,6-diamino-10-methyl-, chloride, mixt. with 3,6-acridinediamine
csChFnd80/04192409502D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   10.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   10.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,076)
9729

>  <Formula> (3,076)
C27H25ClN6

>  <MolWeight> (3,076)
468.9806

>  <Cat> (3,076)
S8617

>  <Name> (3,076)
Acriflavine

>  <Target> (3,076)
HIF

>  <Form> (3,076)
Free base

>  <CAS> (3,076)
8048-52-0

>  <URL> (3,076)
https://www.selleckchem.com/products/acriflavine.html

$$$$
AHPN
csChFnd80/04192409502D

 30 35  0  0  0  0  0  0  0  0999 V2000
    4.1875    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5247    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    4.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    3.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    3.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1898    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1898    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5235    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5235    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8572    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8572    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,077)
9738

>  <Formula> (3,077)
C27H26O3

>  <MolWeight> (3,077)
398.49354

>  <Cat> (3,077)
S2520

>  <Name> (3,077)
CD437(AHPN)

>  <Synonyms> (3,077)
AHPN

>  <Target> (3,077)
Retinoid Receptor

>  <Form> (3,077)
Free base

>  <CAS> (3,077)
125316-60-1

>  <URL> (3,077)
https://www.selleckchem.com/products/cd437.html

$$$$
Vasopressin, 8-L-lysine-, monoacetate (salt)
csChFnd80/04192409502D

 77 79  0  0  0  0  0  0  0  0999 V2000
   14.5251   17.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1915   18.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8588   18.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5251   16.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7104    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4804    8.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0424    9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5489   10.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5665    8.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5793    8.8618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0858    9.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1034    7.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5616   10.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1162    8.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1339    6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0679   10.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6580    4.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5440   12.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6886    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5134   13.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0503   12.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2126    2.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0903    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4003    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   14.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   14.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4804   10.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0120   10.8306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8541   12.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3321   12.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9985   13.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    9.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4003    8.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4003   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   10.6697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0903    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0903   12.0033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802   13.3370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2402    5.3348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2402   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   12.0033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1601    8.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1601   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    9.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  6  2  0  0  0  0
  5 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 49  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 55  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 58  2  0  0  0  0
 36 61  2  0  0  0  0
 37 66  1  0  0  0  0
 38 72  1  0  0  0  0
 39 64  2  0  0  0  0
 40 71  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42  7  1  1  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  1  0  0  0  0
 46  5  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 24  1  6  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 29  1  1  0  0  0
 56 58  1  0  0  0  0
 57 30  1  6  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 37  1  6  0  0  0
 62 64  1  0  0  0  0
 63 38  1  6  0  0  0
 63 65  1  0  0  0  0
 64 65  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  2  0  0  0  0
 69 71  2  0  0  0  0
 70 71  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 74 76  2  0  0  0  0
 75 77  2  0  0  0  0
 76 77  1  0  0  0  0
M  END
>  <Mol_ID> (3,078)
9740

>  <Formula> (3,078)
C48H69N13O14S2

>  <MolWeight> (3,078)
1116.27016

>  <Cat> (3,078)
P1100

>  <Name> (3,078)
Lysipressin Acetate  

>  <Synonyms> (3,078)
Lysine vasopressin acetate; [Lys8]-Vasopressin acetate

>  <Target> (3,078)
cAMP

>  <Form> (3,078)
Acetate

>  <CAS> (3,078)
83968-49-4

>  <URL> (3,078)
https://www.selleckchem.com/products/lysipressin-acetate.html

$$$$
Lactic acid
csChFnd80/04192409502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.6673    1.5400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3337    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,079)
9744

>  <Formula> (3,079)
C3H6O3

>  <MolWeight> (3,079)
90.07794

>  <Cat> (3,079)
E4473

>  <Name> (3,079)
Lactate

>  <Synonyms> (3,079)
Lactic acid

>  <Target> (3,079)
Others

>  <Form> (3,079)
Acid

>  <CAS> (3,079)
50-21-5

>  <URL> (3,079)
https://www.selleckchem.com/products/lactate.html

$$$$
Thiorphan
csChFnd80/04192409502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.6201    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9302    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    6.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,080)
9752

>  <Formula> (3,080)
C12H15NO3S

>  <MolWeight> (3,080)
253.3174

>  <Cat> (3,080)
E4454

>  <Name> (3,080)
DL-Thiorphan

>  <Synonyms> (3,080)
DL-3-Mercapto-2-benzylpropanoylglycine

>  <Target> (3,080)
Neprilysin

>  <Form> (3,080)
Free base

>  <CAS> (3,080)
76721-89-6

>  <URL> (3,080)
https://www.selleckchem.com/products/dl-thiorphan.html

$$$$
N6-cyclopentyladenosine
csChFnd80/04192409502D

 24 27  0  0  1  0  0  0  0  0999 V2000
    2.9016    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371    2.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    6.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    2.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    4.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5494    0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    5.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    4.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    2.5620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2587    3.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    1.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7271    3.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4070    2.3016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8707    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2777    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0317    4.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3081    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15  6  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17  1  1  6  0  0  0
 17 19  1  0  0  0  0
 18  3  1  1  0  0  0
 18 19  1  0  0  0  0
 19  5  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,081)
9754

>  <Formula> (3,081)
C15H21N5O4

>  <MolWeight> (3,081)
335.35834

>  <Cat> (3,081)
E4450

>  <Name> (3,081)
N6-Cyclopentyladenosine

>  <Target> (3,081)
Adenosine Receptor

>  <Form> (3,081)
Free base

>  <CAS> (3,081)
41552-82-3

>  <URL> (3,081)
https://www.selleckchem.com/products/n6-cyclopentyladenosine.html

$$$$
Coenzyme Q1
csChFnd80/04192409502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.3100    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (3,082)
9756

>  <Formula> (3,082)
C14H18O4

>  <MolWeight> (3,082)
250.29032

>  <Cat> (3,082)
E4447

>  <Name> (3,082)
Coenzyme Q1

>  <Synonyms> (3,082)
CoQ1

>  <Target> (3,082)
Others

>  <Form> (3,082)
coenzyme 

>  <CAS> (3,082)
727-81-1

>  <URL> (3,082)
https://www.selleckchem.com/products/coenzyme-q1.html

$$$$
Nitrosoglutathione
csChFnd80/04192409502D

 22 21  0  0  1  0  0  0  0  0999 V2000
    5.3347    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3336   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   13.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,083)
9759

>  <Formula> (3,083)
C10H16N4O7S

>  <MolWeight> (3,083)
336.32164

>  <Cat> (3,083)
E4443

>  <Name> (3,083)
S-Nitrosoglutathione

>  <Synonyms> (3,083)
GSNO , RVC-588 , S-Nitroso-L-glutathione , Nitrosoglutathione 

>  <Target> (3,083)
Others

>  <Form> (3,083)
Salt

>  <CAS> (3,083)
57564-91-7

>  <URL> (3,083)
https://www.selleckchem.com/products/s-nitrosoglutathione.html

$$$$
Adenosine, cyclic 3â²,5â²-(hydrogen phosphate), sodium salt (1:1)
csChFnd80/04192409502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.5318    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1672    4.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119    3.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    3.7818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    4.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6480    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4997    4.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    6.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    2.5359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8334    4.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4997    7.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8334    6.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    4.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3707    3.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8889    5.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    3.8416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3572    5.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5725    3.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    6.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    4.3961    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.7481    5.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    6.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  2 11  1  0  0  0  0
  3 21  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14  5  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  1  1  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  1  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,084)
9764

>  <Formula> (3,084)
C10H12N5NaO6P

>  <MolWeight> (3,084)
352.195711

>  <Cat> (3,084)
E4038

>  <Name> (3,084)
Cyclic AMP sodium

>  <Synonyms> (3,084)
Cyclic adenosine monophosphate sodium , Adenosine cyclic 3', 5'-monophosphate sodium

>  <Target> (3,084)
Others

>  <Form> (3,084)
Sodium

>  <CAS> (3,084)
37839-81-9

>  <URL> (3,084)
https://www.selleckchem.com/products/cyclic-amp-sodium.html

$$$$
L-Homoserine, O-[(aminoiminomethyl)amino]-, sulfate (1:1)
csChFnd80/04192409502D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.3343   12.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   10.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   13.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,085)
9765

>  <Formula> (3,085)
C5H14N4O7S

>  <MolWeight> (3,085)
274.25226

>  <Cat> (3,085)
E4037

>  <Name> (3,085)
L-Canavanine sulfate

>  <Target> (3,085)
NOS

>  <Form> (3,085)
Sulfate

>  <CAS> (3,085)
2219-31-0

>  <URL> (3,085)
https://www.selleckchem.com/products/l-canavanine-sulfate.html

$$$$
p-Nitrophenyl Î²-D-glucopyranoside
csChFnd80/04192409502D

 21 22  0  0  1  0  0  0  0  0999 V2000
    5.3348    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3337    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
 10  1  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11  2  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  3  1  6  0  0  0
 13 15  1  0  0  0  0
 14  4  1  6  0  0  0
 14 15  1  0  0  0  0
 15  6  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,086)
9768

>  <Formula> (3,086)
C12H15NO8

>  <MolWeight> (3,086)
301.2494

>  <Cat> (3,086)
E4033

>  <Name> (3,086)
4-Nitrophenyl beta-D-glucopyranoside

>  <Target> (3,086)
Others

>  <Form> (3,086)
Free base

>  <CAS> (3,086)
2492-87-7

>  <URL> (3,086)
https://www.selleckchem.com/products/4-nitrophenyl-beta-d-glucopyranoside.html

$$$$
5â²-(Methylthio)adenosine
csChFnd80/04192409502D

 20 22  0  0  1  0  0  0  0  0999 V2000
    5.3612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    3.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672    4.6927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5319    5.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    3.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    3.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    2.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0364    3.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2823    2.7106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8064    1.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16  7  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18  1  1  1  0  0  0
 18 20  1  0  0  0  0
 19  3  1  6  0  0  0
 19 20  1  0  0  0  0
 20  6  1  1  0  0  0
M  END
>  <Mol_ID> (3,087)
9769

>  <Formula> (3,087)
C11H15N5O3S

>  <MolWeight> (3,087)
297.3335

>  <Cat> (3,087)
E4032

>  <Name> (3,087)
5'-Deoxy-5'-(methylthio)adenosine

>  <Synonyms> (3,087)
Methylthioadenosine, MTA

>  <Target> (3,087)
Adenosine Receptor

>  <Form> (3,087)
Free base

>  <CAS> (3,087)
2457-80-9

>  <URL> (3,087)
https://www.selleckchem.com/products/5-deoxy-5-methylthio-adenosine.html

$$$$
8-Cyclopentyltheophylline
csChFnd80/04192409502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.6674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    4.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,088)
9770

>  <Formula> (3,088)
C12H16N4O2

>  <MolWeight> (3,088)
248.28104

>  <Cat> (3,088)
E4031

>  <Name> (3,088)
8-Cyclopentyl-1,3-dimethylxanthine

>  <Target> (3,088)
Adenosine Receptor

>  <Form> (3,088)
Free base

>  <CAS> (3,088)
35873-49-5

>  <URL> (3,088)
https://www.selleckchem.com/products/8-cyclopentyl-1-3-dimethylxanthine.html

$$$$
Sodium propionate
csChFnd80/04192409502D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.3337    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,089)
9775

>  <Formula> (3,089)
C3H6NaO2

>  <MolWeight> (3,089)
97.06831

>  <Cat> (3,089)
E4022

>  <Name> (3,089)
Sodium propionate

>  <Synonyms> (3,089)
Sodium propanoate

>  <Target> (3,089)
Apoptosis related

>  <Form> (3,089)
Sodium salt

>  <CAS> (3,089)
137-40-6

>  <URL> (3,089)
https://www.selleckchem.com/products/sodium-propionate.html

$$$$
Glycerol 1-monooleate
csChFnd80/04192409502D

 25 24  0  0  0  0  0  0  0  0999 V2000
    7.7000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8600    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,090)
9777

>  <Formula> (3,090)
C21H40O4

>  <MolWeight> (3,090)
356.5399

>  <Cat> (3,090)
E4020

>  <Name> (3,090)
1-Oleoyl-rac-glycerol

>  <Synonyms> (3,090)
Monoolein

>  <Target> (3,090)
Others

>  <Form> (3,090)
Ester

>  <CAS> (3,090)
111-03-5

>  <URL> (3,090)
https://www.selleckchem.com/products/1-oleoyl-rac-glycerol.html

$$$$
4-Methylumbelliferyl 2-acetamido-2-deoxy-Î²-D-glucopyranoside
csChFnd80/04192409502D

 27 29  0  0  1  0  0  0  0  0999 V2000
    5.3348    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    6.9302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3337    6.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12  1  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  2  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  6  1  1  0  0  0
 15 17  1  0  0  0  0
 16  7  1  1  0  0  0
 16 17  1  0  0  0  0
 17  9  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,091)
9781

>  <Formula> (3,091)
C18H21NO8

>  <MolWeight> (3,091)
379.36124

>  <Cat> (3,091)
E4015

>  <Name> (3,091)
4-Methylumbelliferyl N-acetyl-beta-D-glucosaminide

>  <Target> (3,091)
Dye

>  <Form> (3,091)
Free base

>  <CAS> (3,091)
37067-30-4

>  <URL> (3,091)
https://www.selleckchem.com/products/4-methylumbelliferyl-n-acetyl-beta-d-glucosaminide.html

$$$$
p-Nitrophenyl Î±-D-glucopyranoside
csChFnd80/04192409502D

 21 22  0  0  1  0  0  0  0  0999 V2000
    5.3348    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3337    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
 10  1  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11  2  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  3  1  6  0  0  0
 13 15  1  0  0  0  0
 14  4  1  6  0  0  0
 14 15  1  0  0  0  0
 15  6  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,092)
9782

>  <Formula> (3,092)
C12H15NO8

>  <MolWeight> (3,092)
301.2494

>  <Cat> (3,092)
E4014

>  <Name> (3,092)
4-Nitrophenyl alpha-D-glucopyranoside

>  <Target> (3,092)
Carbohydrate Metabolism

>  <Form> (3,092)
Free base

>  <CAS> (3,092)
3767-28-0

>  <URL> (3,092)
https://www.selleckchem.com/products/4-nitrophenyl-alpha-d-glucopyranoside.html

$$$$
4-Methylumbelliferyl Î²-D-glucopyranoside
csChFnd80/04192409502D

 24 26  0  0  1  0  0  0  0  0999 V2000
   10.6697    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19  2  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21  4  1  1  0  0  0
 21 23  1  0  0  0  0
 22  5  1  6  0  0  0
 22 24  1  0  0  0  0
 23  7  1  6  0  0  0
 23 24  1  0  0  0  0
 24  8  1  1  0  0  0
M  END
>  <Mol_ID> (3,093)
9783

>  <Formula> (3,093)
C16H18O8

>  <MolWeight> (3,093)
338.30932

>  <Cat> (3,093)
E4012

>  <Name> (3,093)
4-Methylumbelliferyl beta-D-glucopyranoside

>  <Synonyms> (3,093)
MUD

>  <Target> (3,093)
Others

>  <Form> (3,093)
Free base

>  <CAS> (3,093)
18997-57-4

>  <URL> (3,093)
https://www.selleckchem.com/products/4-methylumbelliferyl-beta-d-glucopyranoside.html

$$$$
Sodium lactate
csChFnd80/04192409502D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.6673    3.0800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (3,094)
9785

>  <Formula> (3,094)
C3H6NaO3

>  <MolWeight> (3,094)
113.06771

>  <Cat> (3,094)
E4009

>  <Name> (3,094)
Sodium DL-lactate solution

>  <Target> (3,094)
Others

>  <Form> (3,094)
Salt

>  <CAS> (3,094)
72-17-3

>  <URL> (3,094)
https://www.selleckchem.com/products/sodium-dl-lactate-solution.html

$$$$
Sodium 3-hydroxybutyrate
csChFnd80/04192409502D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.6674    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3338    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,095)
9787

>  <Formula> (3,095)
C4H8NaO3

>  <MolWeight> (3,095)
127.09429

>  <Cat> (3,095)
E4004

>  <Name> (3,095)
DL-beta-Hydroxybutyric acid sodium salt

>  <Synonyms> (3,095)
¦Â-Hydroxybutyric acid sodium

>  <Target> (3,095)
Others

>  <Form> (3,095)
Sodium salt

>  <CAS> (3,095)
150-83-4

>  <URL> (3,095)
https://www.selleckchem.com/products/dl-beta-hydroxybutyric-acid-sodium-salt.html

$$$$
9-Octadecenoic acid, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, sodium salt (1:1)
csChFnd80/04192409502D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.8342    4.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5029    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8365    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5039    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1714    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5050    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8387    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1725    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5062    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8399    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1735    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5074    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8410    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    3.7450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    5.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    4.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    4.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    3.5841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8331    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  CFW  11 B_NG_STER 3
M  END
>  <Mol_ID> (3,096)
9797

>  <Formula> (3,096)
C22H37NNaO7S

>  <MolWeight> (3,096)
482.58645

>  <Cat> (3,096)
E2988

>  <Name> (3,096)
Sulfosuccinimidyl oleate sodium

>  <Target> (3,096)
Mitophagy

>  <Form> (3,096)
Sodium 

>  <CAS> (3,096)
1212012-37-7

>  <URL> (3,096)
https://www.selleckchem.com/products/sulfosuccinimidyl-oleate-sodium.html

$$$$
3-[[(2R)-4-(2-Thiazolylmethyl)-2-morpholinyl]methyl]-5-(trifluoromethyl)-3H-1...
csChFnd80/04192409502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.6634    4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    6.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    0.9887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982    4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    5.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297    5.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    3.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    7.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    5.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687    6.8721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    4.0737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    5.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3309    4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    6.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6646    5.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309    7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6646    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4930    6.8721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7389    4.7142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9993    7.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7693    5.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17  1  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,097)
9801

>  <Formula> (3,097)
C14H15F3N8OS

>  <MolWeight> (3,097)
400.3821096

>  <Cat> (3,097)
E2983

>  <Name> (3,097)
PF-04957325

>  <Target> (3,097)
PDE

>  <Form> (3,097)
Free base

>  <CAS> (3,097)
1305115-80-3

>  <URL> (3,097)
https://www.selleckchem.com/products/pf-04957325.html

$$$$
Ethyl methanesulfonate
csChFnd80/04192409502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.0800    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,098)
9815

>  <Formula> (3,098)
C3H8O3S

>  <MolWeight> (3,098)
124.15882

>  <Cat> (3,098)
E2954

>  <Name> (3,098)
Ethyl methanesulfonate

>  <Target> (3,098)
Others

>  <Form> (3,098)
Free base

>  <CAS> (3,098)
62-50-0

>  <URL> (3,098)
https://www.selleckchem.com/products/ethyl-methanesulfonate.html

$$$$
N,3,4-Trihydroxybenzamide
csChFnd80/04192409502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.1601    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,099)
9826

>  <Formula> (3,099)
C7H7NO4

>  <MolWeight> (3,099)
169.13478

>  <Cat> (3,099)
E2939

>  <Name> (3,099)
Didox

>  <Synonyms> (3,099)
3,4-dihydroxy-benzohydroxamic acid

>  <Target> (3,099)
DNA/RNA Synthesis

>  <Form> (3,099)
Free base

>  <CAS> (3,099)
69839-83-4

>  <URL> (3,099)
https://www.selleckchem.com/products/didox.html

$$$$
Mono(2-ethylhexyl) phthalate
csChFnd80/04192409502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.6201    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    2.6675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2402    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,100)
9832

>  <Formula> (3,100)
C16H22O4

>  <MolWeight> (3,100)
278.34348

>  <Cat> (3,100)
E2912

>  <Name> (3,100)
MEHP

>  <Synonyms> (3,100)
Phthalic acid mono-2-ethylexyl ester

>  <Target> (3,100)
P450 (e.g. CYP17)

>  <Form> (3,100)
Ester

>  <CAS> (3,100)
4376-20-9

>  <URL> (3,100)
https://www.selleckchem.com/products/mehp.html

$$$$
(3R)-7-[[4-Cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydroc...
csChFnd80/04192409502D

 33 37  0  0  0  0  0  0  0  0999 V2000
   18.1875    6.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5945    5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8404    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7554    3.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    6.2655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    5.7018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    3.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5718    4.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    5.2260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5718    6.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    6.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7734    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7734    7.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4396    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4397    6.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15  1  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,101)
9833

>  <Formula> (3,101)
C26H26F3NO3

>  <MolWeight> (3,101)
457.4847496

>  <Cat> (3,101)
E2363

>  <Name> (3,101)
Etrasimod(APD334)

>  <Synonyms> (3,101)
APD334

>  <Target> (3,101)
S1P Receptor

>  <Form> (3,101)
Free base

>  <CAS> (3,101)
1206123-37-6

>  <URL> (3,101)
https://www.selleckchem.com/products/apd334.html

$$$$
Tryptamine hydrochloride
csChFnd80/04192409502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.7308    4.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3399    5.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864    3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,102)
9834

>  <Formula> (3,102)
C10H13ClN2

>  <MolWeight> (3,102)
196.67662

>  <Cat> (3,102)
E2153

>  <Name> (3,102)
TRYPTAMINE HYDROCHLORIDE

>  <Target> (3,102)
Others

>  <Form> (3,102)
hydrochloride

>  <CAS> (3,102)
343-94-2

>  <URL> (3,102)
https://www.selleckchem.com/products/triptamine-hydrochloride.html

$$$$
Alexidine dihydrochloride
csChFnd80/04192409502D

 37 35  0  0  0  0  0  0  0  0999 V2000
    4.6200   17.5441    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3900   16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   17.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   18.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   16.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   20.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   14.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   14.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   13.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   13.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   13.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   12.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200   12.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   12.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   10.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   10.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500    8.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900    8.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    6.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    9.5421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8700    5.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8700    8.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1800    4.2074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.7200    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4900    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1800    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0300    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,103)
9836

>  <Formula> (3,103)
C26H57ClN10

>  <MolWeight> (3,103)
545.25078

>  <Cat> (3,103)
E1780

>  <Name> (3,103)
Alexidine dihydrochloride

>  <Target> (3,103)
phosphatase

>  <Form> (3,103)
dihydrochloride

>  <CAS> (3,103)
1715-30-6

>  <URL> (3,103)
https://www.selleckchem.com/products/alexidine-dihydrochloride.html

$$$$
Thiazolidinedione
csChFnd80/04192409502D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    1.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,104)
9837

>  <Formula> (3,104)
C3H3NO2S

>  <MolWeight> (3,104)
117.12642

>  <Cat> (3,104)
E1775

>  <Name> (3,104)
2,4-Thiazolidinedione

>  <Synonyms> (3,104)
Thiazolidinedione

>  <Target> (3,104)
PPAR

>  <Form> (3,104)
Salt

>  <CAS> (3,104)
2295-31-0

>  <URL> (3,104)
https://www.selleckchem.com/products/2,4-thiazolidinedione.html

$$$$
Fasoracetam
csChFnd80/04192409502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.0012    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040    2.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7418    1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    3.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  1  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,105)
9838

>  <Formula> (3,105)
C10H16N2O2

>  <MolWeight> (3,105)
196.24624

>  <Cat> (3,105)
E1773

>  <Name> (3,105)
Fasoracetam (NS 105)

>  <Synonyms> (3,105)
NS 105

>  <Target> (3,105)
GluR

>  <Form> (3,105)
Free base

>  <CAS> (3,105)
110958-19-5

>  <URL> (3,105)
https://www.selleckchem.com/products/fasoracetam-ns-105.html

$$$$
2-(4-Methylphenyl)-2-oxoethyl 3-[(2,4-dinitrobenzoyl)amino]benzoate
csChFnd80/04192409502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.6684    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3380    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3380    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6727    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0011    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0054    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0054    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3391    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3391    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,106)
9853

>  <Formula> (3,106)
C23H17N3O8

>  <MolWeight> (3,106)
463.39638

>  <Cat> (3,106)
E1712

>  <Name> (3,106)
FM19G11

>  <Target> (3,106)
HIF

>  <Form> (3,106)
Free base

>  <CAS> (3,106)
329932-55-0

>  <URL> (3,106)
https://www.selleckchem.com/products/fm19g11.html

$$$$

csChFnd80/04192409502D

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.8484    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    9.9415    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   11.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580   10.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   10.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    9.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    8.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938    9.6872    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.3063   10.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939    8.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   10.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187    9.6872    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.7311    8.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8187    8.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187   10.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9437    9.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2953   11.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6877   11.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4565    8.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3714    6.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8556    4.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1560    8.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4350    9.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3024    7.5949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3719    8.5162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6718    7.3038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.5487    8.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 17  1  0  0  0  0
 18 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  1  0  0  0
 25  1  1  6  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27  6  1  6  0  0  0
 27 28  1  0  0  0  0
 28  7  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 17  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 19  1  6  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  1  0  0  0
 42 20  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (3,107)
9857

>  <Formula> (3,107)
C21H30N7NaO17P3

>  <MolWeight> (3,107)
768.410653

>  <Cat> (3,107)
E1689

>  <Name> (3,107)
NADPH tetrasodium salt

>  <Target> (3,107)
Others

>  <Form> (3,107)
Tetrasodium salt

>  <CAS> (3,107)
2646-71-1

>  <URL> (3,107)
https://www.selleckchem.com/products/nadph-tetrasodium-salt.html

$$$$
7-[(4-Chlorophenyl)[(3-hydroxy-2-pyridinyl)amino]methyl]-8-quinolinol
csChFnd80/04192409502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.3900    5.3347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6200    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,108)
9861

>  <Formula> (3,108)
C21H16ClN3O2

>  <MolWeight> (3,108)
377.82364

>  <Cat> (3,108)
E1661

>  <Name> (3,108)
Adaptaquin

>  <Target> (3,108)
HIF

>  <Form> (3,108)
Free base

>  <CAS> (3,108)
385786-48-1

>  <URL> (3,108)
https://www.selleckchem.com/products/adaptaquin.html

$$$$
N-(3-Chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
csChFnd80/04192409502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.7036    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (3,109)
9869

>  <Formula> (3,109)
C12H6ClFN4O3

>  <MolWeight> (3,109)
308.6524432

>  <Cat> (3,109)
E1618

>  <Name> (3,109)
TC-S 7009

>  <Target> (3,109)
HIF

>  <Form> (3,109)
Free base

>  <CAS> (3,109)
1422955-31-4

>  <URL> (3,109)
https://www.selleckchem.com/products/tc-s-7009.html

$$$$
2-[[4-[(2S)-2-(5-Chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-piperid...
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (3,110)
9872

>  <Formula> (3,110)
C31H31ClN4O5

>  <MolWeight> (3,110)
575.05464

>  <Cat> (3,110)
E1602

>  <Name> (3,110)
Lotiglipron

>  <Synonyms> (3,110)
PF-07081532

>  <Target> (3,110)
Glucagon Receptor

>  <Form> (3,110)
Free base

>  <CAS> (3,110)
2401892-75-7

>  <URL> (3,110)
https://www.selleckchem.com/products/lotiglipron.html

$$$$
2,5,7-Trimethyl-6-[[(3R)-1-[4-[6-(4-morpholinylmethyl)-3-pyridazinyl]phenyl]-...
csChFnd80/04192409502D

 37 42  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,111)
9881

>  <Formula> (3,111)
C27H32N8O2

>  <MolWeight> (3,111)
500.59538

>  <Cat> (3,111)
E1549

>  <Name> (3,111)
AZD0095

>  <Target> (3,111)
MCT

>  <Form> (3,111)
Free base

>  <CAS> (3,111)
2750001-23-9

>  <URL> (3,111)
https://www.selleckchem.com/products/azd0095.html

$$$$
N-[1,4-Dihydro-4-[3-(5-methyl-2-furanyl)-1-phenyl-1H-pyrazol-4-yl]-1,3,5-tria...
csChFnd80/04192409502D

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M  END
>  <Mol_ID> (3,112)
9882

>  <Formula> (3,112)
C25H21N7O2

>  <MolWeight> (3,112)
451.47994

>  <Cat> (3,112)
E1538

>  <Name> (3,112)
PRGL493

>  <Target> (3,112)
Others

>  <Form> (3,112)
Free base

>  <CAS> (3,112)
2479378-45-3

>  <URL> (3,112)
https://www.selleckchem.com/products/prgl493.html

$$$$
3-[1-[[[1-(2-Benzofuranylmethyl)-1H-indol-7-yl]carbonyl]amino]cyclopropyl]bic...
csChFnd80/04192409502D

 33 39  0  0  0  0  0  0  0  0999 V2000
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    6.6936    8.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4391    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2239    3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0482    6.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,113)
9900

>  <Formula> (3,113)
C27H24N2O4

>  <MolWeight> (3,113)
440.49046

>  <Cat> (3,113)
E1477

>  <Name> (3,113)
EP4-IN-1

>  <Target> (3,113)
Prostaglandin Receptor

>  <Form> (3,113)
Free base

>  <CAS> (3,113)
2455480-28-9

>  <URL> (3,113)
https://www.selleckchem.com/products/kf-0210.html

$$$$
6-[[3,5-Bis(1,1-dimethylethyl)phenyl](2-methylpropyl)amino]-3-pyridinecarboxy...
csChFnd80/04192409502D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    4.0009   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6694    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 10 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,114)
9903

>  <Formula> (3,114)
C24H34N2O2

>  <MolWeight> (3,114)
382.53896

>  <Cat> (3,114)
E1468

>  <Name> (3,114)
MSU-42011

>  <Target> (3,114)
Retinoid Receptor

>  <Form> (3,114)
free base

>  <CAS> (3,114)
2456434-36-7

>  <URL> (3,114)
https://www.selleckchem.com/products/msu-42011.html

$$$$
Palovarotene
csChFnd80/04192409502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    9.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   10.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5370    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070    9.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070    6.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6770    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4470    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7655    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9970    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,115)
9904

>  <Formula> (3,115)
C27H30N2O2

>  <MolWeight> (3,115)
414.5393

>  <Cat> (3,115)
E1445

>  <Name> (3,115)
Palovarotene

>  <Synonyms> (3,115)
R 667, Ro 3300074

>  <Target> (3,115)
Retinoid Receptor

>  <Form> (3,115)
Free base

>  <CAS> (3,115)
410528-02-8

>  <URL> (3,115)
https://www.selleckchem.com/products/palovarotene.html

$$$$
(5S,10aS)-5-(5-Chloro-1H-indol-3-yl)-8,9,10a,11-tetrahydro-9-methyl-5H-1,3-di...
csChFnd80/04192409502D

 31 36  0  0  1  0  0  0  0  0999 V2000
    7.5951    7.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6752    2.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2152    5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,116)
9919

>  <Formula> (3,116)
C22H18ClN3O4

>  <MolWeight> (3,116)
423.84902

>  <Cat> (3,116)
E1388

>  <Name> (3,116)
ISA-2011B

>  <Target> (3,116)
Others

>  <Form> (3,116)
free base

>  <CAS> (3,116)
1395347-24-6

>  <URL> (3,116)
https://www.selleckchem.com/products/isa-2011b.html

$$$$
1-[[(5R)-2-[4-(5-Chloro-2-pyrimidinyl)-1-piperidinyl]-6,7-dihydro-5-oxidothie...
csChFnd80/04192409502D

 30 34  0  0  1  0  0  0  0  0999 V2000
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   16.5106    6.3111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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  8 11  2  0  0  0  0
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 10  2  2  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,117)
9920

>  <Formula> (3,117)
C20H25ClN6O2S

>  <MolWeight> (3,117)
448.9695

>  <Cat> (3,117)
E1382

>  <Name> (3,117)
BI 1015550

>  <Target> (3,117)
PDE

>  <Form> (3,117)
free base

>  <CAS> (3,117)
1423719-30-5

>  <URL> (3,117)
https://www.selleckchem.com/products/bi-1015550.html

$$$$
1-[4-[Bis(4-chlorophenyl)methyl]-1-piperazinyl]-3-nitro-1,2-propanedione 2-oxime
csChFnd80/04192409502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6705    6.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
M  CFW   7 B_NG_STER 3
M  END
>  <Mol_ID> (3,118)
9922

>  <Formula> (3,118)
C20H20Cl2N4O4

>  <MolWeight> (3,118)
451.3032

>  <Cat> (3,118)
E1375

>  <Name> (3,118)
JKE-1674

>  <Target> (3,118)
Peroxidases

>  <Form> (3,118)
free base

>  <CAS> (3,118)
2421119-60-8

>  <URL> (3,118)
https://www.selleckchem.com/products/jke-1674.html

$$$$
3-[[5-(1-Azetidinylcarbonyl)-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethox...
csChFnd80/04192409502D

 35 38  0  0  1  0  0  0  0  0999 V2000
    8.4177   10.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0378    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,119)
9923

>  <Formula> (3,119)
C24H26N6O5

>  <MolWeight> (3,119)
478.50044

>  <Cat> (3,119)
E1353

>  <Name> (3,119)
AZD1656

>  <Target> (3,119)
Carbohydrate Metabolism

>  <Form> (3,119)
free base

>  <CAS> (3,119)
919783-22-5

>  <URL> (3,119)
https://www.selleckchem.com/products/azd1656.html

$$$$
N-[(2-Amino-6-fluorophenyl)methyl]-N-[2-(tetrahydro-1,1-dioxido-2H-thiopyran-...
csChFnd80/04192409502D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,120)
9924

>  <Formula> (3,120)
C19H22F4N4O3S

>  <MolWeight> (3,120)
462.4615928

>  <Cat> (3,120)
E1328

>  <Name> (3,120)
TP-1454

>  <Target> (3,120)
PKM

>  <Form> (3,120)
free base

>  <CAS> (3,120)
2490276-04-3

>  <URL> (3,120)
https://www.selleckchem.com/products/tp-1454.html

$$$$
Methyl 2-[[(5-bromo-4-fluoro-2-methylphenyl)amino]sulfonyl]-5-[[(3,5-dichloro...
csChFnd80/04192409502D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    4.6201    3.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    6.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    6.6685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8839    5.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    7.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   10.6697    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    9.3360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   12.0033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,121)
9929

>  <Formula> (3,121)
C21H16BrCl2FN2O6S2

>  <MolWeight> (3,121)
626.2999432

>  <Cat> (3,121)
E1267

>  <Name> (3,121)
MDL-800

>  <Target> (3,121)
Sirtuin

>  <Form> (3,121)
free base

>  <CAS> (3,121)
2275619-53-7

>  <URL> (3,121)
https://www.selleckchem.com/products/mdl-800.html

$$$$
(Â±)-Ibotenic acid
csChFnd80/04192409502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6673    5.1556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3336    5.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    7.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    1.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,122)
9930

>  <Formula> (3,122)
C5H6N2O4

>  <MolWeight> (3,122)
158.11214

>  <Cat> (3,122)
E1256

>  <Name> (3,122)
Ibotenic acid

>  <Synonyms> (3,122)
(RS)-Ibotenic acid; DL-Ibotenic acid

>  <Target> (3,122)
Others

>  <Form> (3,122)
free base

>  <CAS> (3,122)
2552-55-8

>  <URL> (3,122)
https://www.selleckchem.com/products/ibotenicacid.html

$$$$

csChFnd80/04192409502D

 29 32  0  0  0  0  0  0  0  0999 V2000
  -12.9904  -11.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6913  -10.3573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9413  -11.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4413   -9.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923   -9.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -8.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -7.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -5.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -9.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933  -10.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 11  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,123)
9944

>  <Formula> (3,123)
C21H26N2O5S

>  <MolWeight> (3,123)
418.50654

>  <Cat> (3,123)
E1650

>  <Name> (3,123)
Opevesostat (ODM208)

>  <Target> (3,123)
P450 (e.g. CYP17)

>  <Form> (3,123)
Free base

>  <CAS> (3,123)
2231294-96-3

>  <URL> (3,123)
https://www.selleckchem.com/products/odm208.html

$$$$
N-Acetyl-L-tryptophyl-6-diazo-5-oxo-L-norleucine 1-methylethyl ester
csChFnd80/04192409502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.0010    5.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    9.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.8510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   12.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   12.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   13.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   14.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    9.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.0810    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6707    8.3109    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.4958    2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    3.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4781    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,124)
9954

>  <Formula> (3,124)
C22H27N5O5

>  <MolWeight> (3,124)
441.48028

>  <Cat> (3,124)
E1203

>  <Name> (3,124)
Sirpiglenastat

>  <Synonyms> (3,124)
DRP-104

>  <Target> (3,124)
Glutaminase

>  <Form> (3,124)
Free base

>  <CAS> (3,124)
2079939-05-0

>  <URL> (3,124)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$
1,1â²-[[(1-Hydroxy-2-oxo-3-piperidinyl)phosphinylidene]bis(oxymethylene)] bis(..
csChFnd80/04192409502D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.7000    4.6200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    8.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    8.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3664    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,125)
9955

>  <Formula> (3,125)
C17H30NO9P

>  <MolWeight> (3,125)
423.395161

>  <Cat> (3,125)
E1028

>  <Name> (3,125)
POMHEX

>  <Target> (3,125)
Others

>  <Form> (3,125)
Free base

>  <CAS> (3,125)
2004714-34-3

>  <URL> (3,125)
https://www.selleckchem.com/products/pomhex.html

$$$$
>  <Mol_ID> (3,126)
9968

>  <Cat> (3,126)
P1079

>  <Name> (3,126)
Bax inhibitor peptide V5

>  <Target> (3,126)
Bcl-2

>  <Form> (3,126)
Free base

>  <CAS> (3,126)
579492-81-2

>  <URL> (3,126)
https://www.selleckchem.com/products/Bax-inhibitor-peptide-V5.html

$$$$
