
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C28H24ClF3N4O6S

>  <MolWeight> (1)
637.0265696

>  <Cat> (1)
S1040

>  <Name> (1)
Sorafenib Tosylate

>  <Synonyms> (1)
Bay 43-9006 

>  <Target> (1)
VEGFR, PDGFR, Raf

>  <Form> (1)
Tosylate

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

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

$$$$
Y-27632 2HCL.cdx
csChFnd80/03281910262D

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  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C14H23Cl2N3O

>  <MolWeight> (2)
320.25792

>  <Cat> (2)
S1049

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

>  <Synonyms> (2)
N/A

>  <Target> (2)
ROCK

>  <Form> (2)
Dihydrochloride

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

>  <URL> (2)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/03281910262D

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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C19H20N4O2S2

>  <MolWeight> (3)
400.5177

>  <Cat> (3)
S1052

>  <Name> (3)
Elesclomol (STA-4783)

>  <Synonyms> (3)
STA-4783

>  <Target> (3)
HSP

>  <Form> (3)
Free Base

>  <CAS> (3)
488832-69-5

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

$$$$
NVP-AUY922 .cdx
csChFnd80/03281910262D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C26H31N3O5

>  <MolWeight> (4)
465.54144

>  <Cat> (4)
S1069

>  <Name> (4)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (4)
VER-52296

>  <Target> (4)
HSP

>  <Form> (4)
Free Base

>  <CAS> (4)
747412-49-3

>  <URL> (4)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
SB203580.cdx
csChFnd80/03281910262D

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p38 MAPK 

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Free Base

>  <CAS> (5)
152121-47-6

>  <URL> (5)
http://www.selleckchem.com/products/SB-203580.html

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>  <Mol_ID> (6)
6

>  <Formula> (6)
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Phospholipase

>  <Form> (6)
Free Base

>  <CAS> (6)
172732-68-2

>  <URL> (6)
http://www.selleckchem.com/products/LY315920(Varespladib).html

$$$$
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>  <Mol_ID> (7)
7

>  <Formula> (7)
C25H24ClN7OS

>  <MolWeight> (7)
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>  <Cat> (7)
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>  <Name> (7)
SRT1720 HCl

>  <Synonyms> (7)
N/A

>  <Target> (7)
Sirtuin

>  <Form> (7)
Hydrochloride

>  <CAS> (7)
1001645-58-4

>  <URL> (7)
http://www.selleckchem.com/products/SRT1720.html

$$$$
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>  <Mol_ID> (8)
8

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>  <MolWeight> (8)
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>  <Synonyms> (8)
N/A

>  <Target> (8)
Others

>  <Form> (8)
Free Base

>  <CAS> (8)
59937-28-9 

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

$$$$
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M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C19H18F3N3O6

>  <MolWeight> (9)
441.3579296

>  <Cat> (9)
S1140

>  <Name> (9)
Andarine (GTX-007)

>  <Synonyms> (9)
GTX-007

>  <Target> (9)
Androgen Receptor 

>  <Form> (9)
Free Base

>  <CAS> (9)
401900-40-1

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

$$$$
untitled.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C31H43N3O8

>  <MolWeight> (10)
585.68842

>  <Cat> (10)
S1141

>  <Name> (10)
17-AAG (Tanespimycin)

>  <Synonyms> (10)
N/A 

>  <Target> (10)
HSP

>  <Form> (10)
Free Base

>  <CAS> (10)
75747-14-7

>  <URL> (10)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (11)
11

>  <Formula> (11)
C32H49ClN4O8

>  <MolWeight> (11)
653.20646

>  <Cat> (11)
S1142

>  <Name> (11)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (11)
NSC 707545 

>  <Target> (11)
HSP

>  <Form> (11)
Hydrochloride

>  <CAS> (11)
467214-21-7

>  <URL> (11)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/03281910262D

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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C14H15ClN6O

>  <MolWeight> (12)
318.7615

>  <Cat> (12)
S1175

>  <Name> (12)
BIIB021

>  <Synonyms> (12)
CNF2024

>  <Target> (12)
HSP

>  <Form> (12)
Free Base

>  <CAS> (12)
848695-25-0

>  <URL> (12)
http://www.selleckchem.com/products/BIIB021.html

$$$$
Ritonavir.cdx
csChFnd80/03281910262D

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 33 38  1  0  0  0  0
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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C37H48N6O5S2

>  <MolWeight> (13)
720.94422

>  <Cat> (13)
S1185

>  <Name> (13)
Ritonavir

>  <Synonyms> (13)
Norvir, Norvir Softgel

>  <Target> (13)
HIV Protease

>  <Form> (13)
Free Base

>  <CAS> (13)
155213-67-5

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

$$$$
Cladribine.cdx
csChFnd80/03281910262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C10H12ClN5O3

>  <MolWeight> (14)
285.68698

>  <Cat> (14)
S1199

>  <Name> (14)
Cladribine

>  <Synonyms> (14)
Leustatin

>  <Target> (14)
DNA/RNA Synthesis

>  <Form> (14)
Free Base

>  <CAS> (14)
4291-63-8

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

$$$$
Dutasteride.cdx
csChFnd80/03281910262D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 27 22  1  0  0  0  0
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 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C27H30F6N2O2

>  <MolWeight> (15)
528.5297192

>  <Cat> (15)
S1202

>  <Name> (15)
Dutasteride

>  <Synonyms> (15)
Avodart

>  <Target> (15)
5-alpha Reductase

>  <Form> (15)
Free Base

>  <CAS> (15)
164656-23-9

>  <URL> (15)
http://www.selleckchem.com/products/Dutasteride.html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03281910262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C20H22N8O5

>  <MolWeight> (16)
454.43928

>  <Cat> (16)
S1210

>  <Name> (16)
Abitrexate (Methotrexate)

>  <Synonyms> (16)
Methotrexate, Rheumatrex, Trexall

>  <Target> (16)
DHFR

>  <Form> (16)
Free Base

>  <CAS> (16)
21672

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

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/03281910262D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C28H28ClNO4S

>  <MolWeight> (17)
510.04422

>  <Cat> (17)
S1227

>  <Name> (17)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (17)
Raloxifene Hydrochloride, keoxifene

>  <Target> (17)
Estrogen/progestogen Receptor

>  <Form> (17)
Hydrochloride

>  <CAS> (17)
82640-04-8

>  <URL> (17)
http://www.selleckchem.com/products/Evista.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03281910262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C19H26O3

>  <MolWeight> (18)
302.40794

>  <Cat> (18)
S1233

>  <Name> (18)
2-Methoxyestradiol

>  <Synonyms> (18)
2-ME2

>  <Target> (18)
HIF

>  <Form> (18)
Free Base

>  <CAS> (18)
362-07-2

>  <URL> (18)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
leflunomide.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C12H9F3N2O2

>  <MolWeight> (19)
270.2072696

>  <Cat> (19)
S1247

>  <Name> (19)
Leflunomide

>  <Synonyms> (19)
Arava

>  <Target> (19)
Dehydrogenase

>  <Form> (19)
Free Base

>  <CAS> (19)
75706-12-6

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

$$$$
Posaconazole.cdx
csChFnd80/03281910262D

 51 57  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C37H42F2N8O4

>  <MolWeight> (20)
700.7773864

>  <Cat> (20)
S1257

>  <Name> (20)
Posaconazole

>  <Synonyms> (20)
SCH56592

>  <Target> (20)
P450 (e.g. CYP17)

>  <Form> (20)
Free Base

>  <CAS> (20)
171228-49-2

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

$$$$
prasugrel.cdx
csChFnd80/03281910262D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    9.3530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 14 19  1  0  0  0  0
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 20 22  1  0  0  0  0
  2 18  1  0  0  0  0
  1 26  2  0  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C20H20FNO3S

>  <MolWeight> (21)
373.4411032

>  <Cat> (21)
S1258

>  <Name> (21)
Prasugrel (Effient)

>  <Synonyms> (21)
Effient, Efient, Prasita

>  <Target> (21)
P2 Receptor

>  <Form> (21)
Free Base

>  <CAS> (21)
150322-43-3

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

$$$$
Celecoxib.cdx
csChFnd80/03281910262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
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M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C17H14F3N3O2S

>  <MolWeight> (22)
381.3721696

>  <Cat> (22)
S1261

>  <Name> (22)
Celecoxib

>  <Synonyms> (22)
Celebrex, Celebra 

>  <Target> (22)
COX

>  <Form> (22)
Free Base

>  <CAS> (22)
169590-42-5

>  <URL> (22)
http://www.selleckchem.com/products/Celecoxib.html

$$$$
Adapalene.cdx
csChFnd80/03281910262D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6810    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C28H28O3

>  <MolWeight> (23)
412.52012

>  <Cat> (23)
S1276

>  <Name> (23)
Adapalene

>  <Synonyms> (23)
Differin

>  <Target> (23)
Retinoid Receptor

>  <Form> (23)
Free Base

>  <CAS> (23)
106685-40-9

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/03281910262D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C24H29ClN2O5

>  <MolWeight> (24)
460.95046

>  <Cat> (24)
S1284

>  <Name> (24)
Benazepril hydrochloride

>  <Synonyms> (24)
Lotensin

>  <Target> (24)
RAAS

>  <Form> (24)
Hydrochloride

>  <CAS> (24)
86541-74-4

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

$$$$
Celastrol.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (25)
25

>  <Formula> (25)
C29H38O4

>  <MolWeight> (25)
450.60962

>  <Cat> (25)
S1290

>  <Name> (25)
Celastrol

>  <Synonyms> (25)
N/A

>  <Target> (25)
Proteasome

>  <Form> (25)
Free Base

>  <CAS> (25)
34157-83-0

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

$$$$
Cilnidipine.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C27H28N2O7

>  <MolWeight> (26)
492.52042

>  <Cat> (26)
S1293

>  <Name> (26)
Cilnidipine

>  <Synonyms> (26)
FRC 8653 

>  <Target> (26)
Calcium Channel

>  <Form> (26)
Free Base

>  <CAS> (26)
132203-70-4

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

$$$$
Diltiazem HCl.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C22H27ClN2O4S

>  <MolWeight> (27)
450.97878

>  <Cat> (27)
S1865

>  <Name> (27)
Diltiazem HCl

>  <Synonyms> (27)
RG 83606 HCl

>  <Target> (27)
Calcium Channel 

>  <Form> (27)
Hydrochloride

>  <CAS> (27)
33286-22-5 

>  <URL> (27)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C10H8Cl3N3O

>  <MolWeight> (28)
292.54902

>  <Cat> (28)
S3172

>  <Name> (28)
Anagrelide hydrochloride 

>  <Synonyms> (28)
N/A

>  <Target> (28)
PDE

>  <Form> (28)
Hydrochloride 

>  <CAS> (28)
58579-51-4

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

$$$$
Felodipine.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C18H19Cl2NO4

>  <MolWeight> (29)
384.25376

>  <Cat> (29)
S1885

>  <Name> (29)
Felodipine (Plendil)

>  <Synonyms> (29)
Renedil, Feloday 

>  <Target> (29)
NULL

>  <Form> (29)
Free Base

>  <CAS> (29)
72509-76-3

>  <URL> (29)
http://www.selleckchem.com/products/Felodipine(Plendil).html

$$$$
Nizatidine.cdx
csChFnd80/03281910262D

 21 21  0  0  0  0  0  0  0  0999 V2000
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   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C12H21N5O2S2

>  <MolWeight> (30)
331.45744

>  <Cat> (30)
S1890

>  <Name> (30)
Nizatidine

>  <Synonyms> (30)
Axid

>  <Target> (30)
Histamine Receptor

>  <Form> (30)
Free Base

>  <CAS> (30)
76963-41-2

>  <URL> (30)
http://www.selleckchem.com/products/Nizatidine(Axid).html

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/03281910262D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C10H14N2O4

>  <MolWeight> (31)
226.22916

>  <Cat> (31)
S1891

>  <Name> (31)
Carbidopa

>  <Synonyms> (31)
Lodosyn

>  <Target> (31)
Decarboxylase

>  <Form> (31)
Free Base

>  <CAS> (31)
28860-95-9

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/03281910262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C24H29N5O3

>  <MolWeight> (32)
435.51876

>  <Cat> (32)
S1894

>  <Name> (32)
Valsartan (Diovan)

>  <Synonyms> (32)
N/A 

>  <Target> (32)
RAAS

>  <Form> (32)
Free Base

>  <CAS> (32)
137862-53-4

>  <URL> (32)
http://www.selleckchem.com/products/Valsartan(Diovan).html

$$$$

csChFnd80/03281910262D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C24H40N8O4

>  <MolWeight> (33)
504.6256

>  <Cat> (33)
S1895

>  <Name> (33)
Dipyridamole (Persantine)

>  <Synonyms> (33)
Permole

>  <Target> (33)
PDE

>  <Form> (33)
Free Base

>  <CAS> (33)
58-32-2

>  <URL> (33)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Nicotinamide.cdx
csChFnd80/03281910262D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C6H6N2O

>  <MolWeight> (34)
122.12464

>  <Cat> (34)
S1899

>  <Name> (34)
Nicotinamide (Vitamin B3)

>  <Synonyms> (34)
Niacinamide

>  <Target> (34)
Sirtuin

>  <Form> (34)
Free Base

>  <CAS> (34)
98-92-0

>  <URL> (34)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
Vitamin B12.cdx
csChFnd80/03281910262D

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    3.6417   11.1555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2284   19.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2150   20.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9316   16.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0316   17.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7291   18.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7291   16.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8831    6.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4025    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9008    2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7853    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6663    2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4356   15.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2857   17.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9231   18.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C63H88CoN14O14P

>  <MolWeight> (35)
1355.365181

>  <Cat> (35)
S1902

>  <Name> (35)
Vitamin B12

>  <Synonyms> (35)
Cobalamin, vitamin B-12, Cyanocobalamin 

>  <Target> (35)
Vitamin

>  <Form> (35)
Free Base

>  <CAS> (35)
68-19-9

>  <URL> (35)
http://www.selleckchem.com/products/Vitamin-B12.html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/03281910262D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C24H25FNNaO4

>  <MolWeight> (36)
433.4477732

>  <Cat> (36)
S1909

>  <Name> (36)
Fluvastatin sodium (Lescol)

>  <Synonyms> (36)
Vastin

>  <Target> (36)
HMG-CoA Reductase

>  <Form> (36)
Sodium

>  <CAS> (36)
93957-55-2

>  <URL> (36)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
HEDULIN (phenindione).cdx
csChFnd80/03281910262D

 17 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (37)
37

>  <Formula> (37)
C15H10O2

>  <MolWeight> (37)
222.2387

>  <Cat> (37)
S1921

>  <Name> (37)
Phenindione (Rectadione)

>  <Synonyms> (37)
Dindevan, Rectadione

>  <Target> (37)
Vitamin

>  <Form> (37)
Free Base

>  <CAS> (37)
30655

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (38)
38

>  <Formula> (38)
C30H24N4O8

>  <MolWeight> (38)
568.53356

>  <Cat> (38)
S3057

>  <Name> (38)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (38)
N/A

>  <Target> (38)
RAAS

>  <Form> (38)
Free Base

>  <CAS> (38)
863031-21-4

>  <URL> (38)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Cilostazol.cdx
csChFnd80/03281910262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C20H27N5O2

>  <MolWeight> (39)
369.46068

>  <Cat> (39)
S1294

>  <Name> (39)
Cilostazol

>  <Synonyms> (39)
Pletal

>  <Target> (39)
PDE

>  <Form> (39)
Free Base

>  <CAS> (39)
73963-72-1

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

$$$$
Mercaptopurine.cdx
csChFnd80/03281910262D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C5H4N4S

>  <MolWeight> (40)
152.17706

>  <Cat> (40)
S1305

>  <Name> (40)
Mercaptopurine (6-MP)

>  <Synonyms> (40)
N/A

>  <Target> (40)
DNA/RNA Synthesis 

>  <Form> (40)
Free Base

>  <CAS> (40)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/03281910262D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C8H15N3O7

>  <MolWeight> (41)
265.2206

>  <Cat> (41)
S1312

>  <Name> (41)
Streptozotocin (STZ)

>  <Synonyms> (41)
NSC-85998

>  <Target> (41)
DNA alkylator

>  <Form> (41)
Free Base

>  <CAS> (41)
18883-66-4

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

$$$$
Alizarin.cdx
csChFnd80/03281910262D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C14H8O4

>  <MolWeight> (42)
240.21092

>  <Cat> (42)
S2526

>  <Name> (42)
Alizarin

>  <Synonyms> (42)
Anthraquinonic

>  <Target> (42)
P450 (e.g. CYP17)

>  <Form> (42)
Free Base

>  <CAS> (42)
72-48-0

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/03281910262D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7130    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
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 23 25  1  0  0  0  0
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 30 31  2  0  0  0  0
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 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C24H29N5O8S

>  <MolWeight> (43)
547.58076

>  <Cat> (43)
S1324

>  <Name> (43)
Doxazosin mesylate

>  <Synonyms> (43)
Cardura, Carduran 

>  <Target> (43)
Adrenergic Receptor

>  <Form> (43)
Mesylate

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

>  <URL> (43)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Fluconazole.cdx
csChFnd80/03281910262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
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  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 13  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C13H12F2N6O

>  <MolWeight> (44)
306.2707864

>  <Cat> (44)
S1331

>  <Name> (44)
Fluconazole

>  <Synonyms> (44)
UK 49858

>  <Target> (44)
P450 (e.g. CYP17)

>  <Form> (44)
Free Base

>  <CAS> (44)
86386-73-4

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

$$$$
Glimepiride.cdx
csChFnd80/03281910262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7749    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4481    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  9 11  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
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  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
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 29 22  1  0  0  0  0
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 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C24H34N4O5S

>  <MolWeight> (45)
490.61556

>  <Cat> (45)
S1344

>  <Name> (45)
Glimepiride

>  <Synonyms> (45)
Amaryl, Glista OD

>  <Target> (45)
DPP-4

>  <Form> (45)
Free Base

>  <CAS> (45)
93479-97-1

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

$$$$
Acitretin.cdx
csChFnd80/03281910262D

 24 24  0  0  0  0  0  0  0  0999 V2000
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   13.3452    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C21H26O3

>  <MolWeight> (46)
326.42934

>  <Cat> (46)
S1368

>  <Name> (46)
Acitretin

>  <Synonyms> (46)
Etretin, RO 10-1670

>  <Target> (46)
Retinoid Receptor

>  <Form> (46)
Free Base

>  <CAS> (46)
55079-83-9

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

$$$$
resveratrol.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C14H12O3

>  <MolWeight> (47)
228.24328

>  <Cat> (47)
S1396

>  <Name> (47)
Resveratrol

>  <Synonyms> (47)
N/A

>  <Target> (47)
Sirtuin

>  <Form> (47)
Free Base

>  <CAS> (47)
501-36-0

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

$$$$
bimatoprost.cdx
csChFnd80/03281910262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C25H37NO4

>  <MolWeight> (48)
415.56558

>  <Cat> (48)
S1407

>  <Name> (48)
Bimatoprost

>  <Synonyms> (48)
Lumigan

>  <Target> (48)
Immunology & Inflammation related

>  <Form> (48)
Free Base

>  <CAS> (48)
155206-00-1

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

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/03281910262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C16H18ClNO6S2

>  <MolWeight> (49)
419.90022

>  <Cat> (49)
S1415

>  <Name> (49)
Clopidogrel (Plavix)

>  <Synonyms> (49)
Iscover 

>  <Target> (49)
P2 Receptor

>  <Form> (49)
Sulfate

>  <CAS> (49)
120202-66-6

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/03281910262D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C24H35Cl2N3O4

>  <MolWeight> (50)
500.4584

>  <Cat> (50)
S1425

>  <Name> (50)
Ranolazine dihydrochloride

>  <Synonyms> (50)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (50)
Calcium Channel

>  <Form> (50)
Dihydrochloride

>  <CAS> (50)
95635-56-6

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

$$$$
Repaglinide.cdx
csChFnd80/03281910262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C27H36N2O4

>  <MolWeight> (51)
452.58574

>  <Cat> (51)
S1426

>  <Name> (51)
Repaglinide

>  <Synonyms> (51)
Prandin, GlucoNorm, NovoNorm

>  <Target> (51)
Potassium Channel

>  <Form> (51)
Free Base

>  <CAS> (51)
135062-02-1

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

$$$$
Rolipram.cdx
csChFnd80/03281910262D

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 17  9  1  0  0  0  0
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M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C16H21NO3

>  <MolWeight> (52)
275.34284

>  <Cat> (52)
S1430

>  <Name> (52)
Rolipram

>  <Synonyms> (52)
N/A

>  <Target> (52)
PDE

>  <Form> (52)
Free Base

>  <CAS> (52)
61413-54-5

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

$$$$
A 922500.cdx
csChFnd80/03281910262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C26H24N2O4

>  <MolWeight> (53)
428.47976

>  <Cat> (53)
S2674

>  <Name> (53)
A 922500

>  <Synonyms> (53)
N/A

>  <Target> (53)
Diacylglycerol Acyltransferase 1

>  <Form> (53)
Free Base

>  <CAS> (53)
959122-11-3

>  <URL> (53)
http://www.selleckchem.com/products/a-922500.html

$$$$
Sildenafil citrate.cdx
csChFnd80/03281910262D

 46 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C28H38N6O11S

>  <MolWeight> (54)
666.69992

>  <Cat> (54)
S1431

>  <Name> (54)
Sildenafil citrate

>  <Synonyms> (54)
Viagra, Revatio 

>  <Target> (54)
PDE

>  <Form> (54)
Citrate

>  <CAS> (54)
171599-83-0

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

$$$$
Topiramate.cdx
csChFnd80/03281910262D

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    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  1  6  0  0  0
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  4 10  1  1  0  0  0
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  2 20  1  6  0  0  0
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 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C12H21NO8S

>  <MolWeight> (55)
339.36204

>  <Cat> (55)
S1438

>  <Name> (55)
Topiramate

>  <Synonyms> (55)
Topamax

>  <Target> (55)
Carbonic Anhydrase

>  <Form> (55)
Free Base

>  <CAS> (55)
97240-79-4

>  <URL> (55)
http://www.selleckchem.com/products/Topiramate.html

$$$$
Voriconazole.cdx
csChFnd80/03281910262D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
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 10 11  1  0  0  0  0
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 11 14  2  0  0  0  0
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M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C16H14F3N5O

>  <MolWeight> (56)
349.3104696

>  <Cat> (56)
S1442

>  <Name> (56)
Voriconazole

>  <Synonyms> (56)
Vfend

>  <Target> (56)
P450

>  <Form> (56)
Free Base

>  <CAS> (56)
137234-62-9

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

$$$$
Zileuton.cdx
csChFnd80/03281910262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (57)
57

>  <Formula> (57)
C11H12N2O2S

>  <MolWeight> (57)
236.29018

>  <Cat> (57)
S1443

>  <Name> (57)
Zileuton

>  <Synonyms> (57)
ZYFLO

>  <Target> (57)
Lipoxygenase

>  <Form> (57)
Free Base

>  <CAS> (57)
111406-87-2

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

$$$$
Tipifarnib.cdx
csChFnd80/03281910262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (58)
58

>  <Formula> (58)
C27H22Cl2N4O

>  <MolWeight> (58)
489.39578

>  <Cat> (58)
S1453

>  <Name> (58)
Tipifarnib (Zarnestra)

>  <Synonyms> (58)
R115777

>  <Target> (58)
Farnesyltransferase, Ras

>  <Form> (58)
Free Base

>  <CAS> (58)
192185-72-1

>  <URL> (58)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
untitled.cdx
csChFnd80/03281910262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C19H16N6O4S

>  <MolWeight> (59)
424.43314

>  <Cat> (59)
S1456

>  <Name> (59)
Zibotentan (ZD4054)

>  <Synonyms> (59)
N/A

>  <Target> (59)
ETA Receptor

>  <Form> (59)
Free Base

>  <CAS> (59)
186497-07-4

>  <URL> (59)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
FG-4592.cdx
csChFnd80/03281910262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C19H16N2O5

>  <MolWeight> (60)
352.34074

>  <Cat> (60)
S1007

>  <Name> (60)
Roxadustat (FG-4592)

>  <Synonyms> (60)
N/A 

>  <Target> (60)
HIF

>  <Form> (60)
Free Base

>  <CAS> (60)
808118-40-3

>  <URL> (60)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C27H44O3

>  <MolWeight> (61)
416.63646

>  <Cat> (61)
S1466

>  <Name> (61)
Calcitriol (Rocaltrol)

>  <Synonyms> (61)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (61)
Others

>  <Form> (61)
Free Base

>  <CAS> (61)
32222-06-3

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

$$$$
Doxercalciferol.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C28H44O2

>  <MolWeight> (62)
412.64776

>  <Cat> (62)
S1467

>  <Name> (62)
Doxercalciferol (Hectorol)

>  <Synonyms> (62)
Hectorol

>  <Target> (62)
Vitamin

>  <Form> (62)
Free Base

>  <CAS> (62)
54573-75-0

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

$$$$
Alfacalcidol.cdx
csChFnd80/03281910262D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C27H44O2

>  <MolWeight> (63)
400.63706

>  <Cat> (63)
S1468

>  <Name> (63)
Alfacalcidol

>  <Synonyms> (63)
Alpha D3, Etalpha

>  <Target> (63)
Vitamin

>  <Form> (63)
Free Base

>  <CAS> (63)
41294-56-8

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

$$$$
FCE28073.cdx
csChFnd80/03281910262D

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    8.4997    7.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    7.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5661    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    7.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    5.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2096    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2096    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C18H23FN2O5S

>  <MolWeight> (64)
398.4490232

>  <Cat> (64)
S1472

>  <Name> (64)
Safinamide Mesylate (FCE28073)

>  <Synonyms> (64)
FCE-28073(R-isomer), PNU-151774E, NW-1015 

>  <Target> (64)
MAO

>  <Form> (64)
Mesylate

>  <CAS> (64)
202825-46-5

>  <URL> (64)
http://www.selleckchem.com/products/Safinamide-mesilate.html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03281910262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C23H31NO7

>  <MolWeight> (65)
433.49474

>  <Cat> (65)
S1501

>  <Name> (65)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (65)
CellCept, RS 61443, TM-MMF

>  <Target> (65)
Dehydrogenase

>  <Form> (65)
Free Base

>  <CAS> (65)
128794-94-5

>  <URL> (65)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/03281910262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C10H14N4O4

>  <MolWeight> (66)
254.24256

>  <Cat> (66)
S1504

>  <Name> (66)
Dyphylline (Dilor)

>  <Synonyms> (66)
Neothylline, Lufyllin, diprophylline

>  <Target> (66)
PDE

>  <Form> (66)
Free Base

>  <CAS> (66)
479-18-5

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

$$$$
CIALIS (tadalafil).cdx
csChFnd80/03281910262D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  6  0  0  0
  7 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C22H19N3O4

>  <MolWeight> (67)
389.40396

>  <Cat> (67)
S1512

>  <Name> (67)
Tadalafil (Cialis)

>  <Synonyms> (67)
IC 351

>  <Target> (67)
PDE

>  <Form> (67)
Free Base

>  <CAS> (67)
171596-29-5

>  <URL> (67)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

$$$$
R406 free base.cdx
csChFnd80/03281910262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 34  2  0  0  0  0
M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C22H23FN6O5

>  <MolWeight> (68)
470.4536232

>  <Cat> (68)
S1533

>  <Name> (68)
R406(free base)

>  <Synonyms> (68)
N/A

>  <Target> (68)
Syk 

>  <Form> (68)
Free Base

>  <CAS> (68)
841290-80-0

>  <URL> (68)
http://www.selleckchem.com/products/R406(free-base).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/03281910262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 18  1  1  1  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C21H25ClO6

>  <MolWeight> (69)
408.8726

>  <Cat> (69)
S1548

>  <Name> (69)
Dapagliflozin

>  <Synonyms> (69)
BMS-512148

>  <Target> (69)
SGLT 

>  <Form> (69)
Free Base

>  <CAS> (69)
461432-26-8

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

$$$$
Pimobendan.cdx
csChFnd80/03281910262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.2903    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7474    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9556    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  2  0  0  0  0
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 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  2  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C19H18N4O2

>  <MolWeight> (70)
334.37182

>  <Cat> (70)
S1550

>  <Name> (70)
Pimobendan (Vetmedin)

>  <Synonyms> (70)
Acardi, pimobendane

>  <Target> (70)
PDE

>  <Form> (70)
Free Base

>  <CAS> (70)
74150-27-9

>  <URL> (70)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Clarithromycin.cdx
csChFnd80/03281910262D

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (71)
71

>  <Formula> (71)
C38H69NO13

>  <MolWeight> (71)
747.95336

>  <Cat> (71)
S2555

>  <Name> (71)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (71)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (71)
P450

>  <Form> (71)
Free Base

>  <CAS> (71)
81103-11-9

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

$$$$
BMS777607.cdx
csChFnd80/03281910262D

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 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (72)
72

>  <Formula> (72)
C25H19ClF2N4O4

>  <MolWeight> (72)
512.8925664

>  <Cat> (72)
S1561

>  <Name> (72)
BMS 777607

>  <Synonyms> (72)
N/A 

>  <Target> (72)
c-Met

>  <Form> (72)
Free Base

>  <CAS> (72)
1025720-94-8

>  <URL> (72)
http://www.selleckchem.com/products/BMS-777607.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/03281910262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   12.1029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (73)
73

>  <Formula> (73)
C21H21NO2S

>  <MolWeight> (73)
351.46194

>  <Cat> (73)
S1569

>  <Name> (73)
Tazarotene (Avage)

>  <Synonyms> (73)
Tazorac, Avage, Zora

>  <Target> (73)
Retinoid Receptor

>  <Form> (73)
Free Base

>  <CAS> (73)
118292-40-3

>  <URL> (73)
http://www.selleckchem.com/products/Tazarotene(Avage).html

$$$$
Fasudil HCl.cdx
csChFnd80/03281910262D

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 10  3  1  0  0  0  0
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 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C14H18ClN3O2S

>  <MolWeight> (74)
327.82962

>  <Cat> (74)
S1573

>  <Name> (74)
Fasudil HCl (HA-1077)

>  <Synonyms> (74)
AT-877 

>  <Target> (74)
ROCK

>  <Form> (74)
Hydrochloride

>  <CAS> (74)
105628-07-7

>  <URL> (74)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
Candesartan.cdx
csChFnd80/03281910262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   10.0715    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C24H20N6O3

>  <MolWeight> (75)
440.454

>  <Cat> (75)
S1578

>  <Name> (75)
Candesartan (Atacand)

>  <Synonyms> (75)
Atacand, Blopress, Amias, Ratacand

>  <Target> (75)
RAAS

>  <Form> (75)
Free Base

>  <CAS> (75)
139481-59-7

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

$$$$
Apixaban.cdx
csChFnd80/03281910262D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
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 32 27  1  0  0  0  0
 28 33  2  0  0  0  0
 18 34  2  0  0  0  0
M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C25H25N5O4

>  <MolWeight> (76)
459.4971

>  <Cat> (76)
S1593

>  <Name> (76)
Apixaban

>  <Synonyms> (76)
N/A

>  <Target> (76)
Factor Xa 

>  <Form> (76)
Free Base

>  <CAS> (76)
503612-47-3

>  <URL> (76)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Reserpine.cdx
csChFnd80/03281910262D

 47 52  0  0  0  0  0  0  0  0999 V2000
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 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C33H40N2O9

>  <MolWeight> (77)
608.6787

>  <Cat> (77)
S1601

>  <Name> (77)
Reserpine

>  <Synonyms> (77)
N/A

>  <Target> (77)
Others

>  <Form> (77)
Free Base

>  <CAS> (77)
50-55-5

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

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/03281910262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C16H16ClN3O3S

>  <MolWeight> (78)
365.83454

>  <Cat> (78)
S1610

>  <Name> (78)
Metolazone (Zaroxolyn)

>  <Synonyms> (78)
Mykrox, Zaroxolyn, Diulo

>  <Target> (78)
Others

>  <Form> (78)
Free Base

>  <CAS> (78)
17560-51-9

>  <URL> (78)
http://www.selleckchem.com/products/Metolazone(Zaroxolyn).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/03281910262D

 34 38  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  2  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C29H35NO2

>  <MolWeight> (79)
429.5937

>  <Cat> (79)
S2606

>  <Name> (79)
Mifepristone (Mifeprex)

>  <Synonyms> (79)
RU-486, Mifegyne 

>  <Target> (79)
Estrogen/progestogen Receptor

>  <Form> (79)
Free Base

>  <CAS> (79)
84371-65-3

>  <URL> (79)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/03281910262D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C11H12N4O3S

>  <MolWeight> (80)
280.30298

>  <Cat> (80)
S1618

>  <Name> (80)
Sulfameter (Bayrena)

>  <Synonyms> (80)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (80)
DHFR

>  <Form> (80)
Free Base

>  <CAS> (80)
651-06-9

>  <URL> (80)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
ALLI (orlistat).cdx
csChFnd80/03281910262D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C29H53NO5

>  <MolWeight> (81)
495.73482

>  <Cat> (81)
S1629

>  <Name> (81)
Orlistat (Alli, Xenical)

>  <Synonyms> (81)
Tetrahydrolipstatin

>  <Target> (81)
Lipase

>  <Form> (81)
Free Base

>  <CAS> (81)
96829-58-2

>  <URL> (81)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/03281910262D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C5H4N4O

>  <MolWeight> (82)
136.11146

>  <Cat> (82)
S1630

>  <Name> (82)
Allopurinol (Zyloprim)

>  <Synonyms> (82)
Aloprim

>  <Target> (82)
Others

>  <Form> (82)
Free Base

>  <CAS> (82)
315-30-0

>  <URL> (82)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C5H4N4NaO+

>  <MolWeight> (83)
159.10123

>  <Cat> (83)
S1631

>  <Name> (83)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (83)
 Lopurin, Zyloprim, Aloprim

>  <Target> (83)
Others

>  <Form> (83)
Sodium Salt

>  <CAS> (83)
17795-21-0

>  <URL> (83)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/03281910262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C7H6ClN3O4S2

>  <MolWeight> (84)
295.72324

>  <Cat> (84)
S1641

>  <Name> (84)
Chlorothiazide

>  <Synonyms> (84)
Diuril, Chlotride

>  <Target> (84)
Others

>  <Form> (84)
Free Base

>  <CAS> (84)
58-94-6

>  <URL> (84)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/03281910262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C24H40O4

>  <MolWeight> (85)
392.572

>  <Cat> (85)
S1643

>  <Name> (85)
Ursodiol (Actigal Urso)

>  <Synonyms> (85)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (85)
Others

>  <Form> (85)
Free Base

>  <CAS> (85)
128-13-2

>  <URL> (85)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/03281910262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C10H14N2O5

>  <MolWeight> (86)
242.22856

>  <Cat> (86)
S1651

>  <Name> (86)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (86)
N/A

>  <Target> (86)
Reverse Transcriptase

>  <Form> (86)
Free Base

>  <CAS> (86)
3424-98-4

>  <URL> (86)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/03281910262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C20H28O2

>  <MolWeight> (87)
300.43512

>  <Cat> (87)
S1653

>  <Name> (87)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (87)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (87)
Retinoid Receptor

>  <Form> (87)
Free Base

>  <CAS> (87)
302-79-4

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/03281910262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C24H21F2NO3

>  <MolWeight> (88)
409.4252464

>  <Cat> (88)
S1655

>  <Name> (88)
Ezetimibe (Zetia)

>  <Synonyms> (88)
Zetia, Ezetrol

>  <Target> (88)
Others

>  <Form> (88)
Free Base

>  <CAS> (88)
163222-33-1

>  <URL> (88)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/03281910262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C18H22O2

>  <MolWeight> (89)
270.36608

>  <Cat> (89)
S1665

>  <Name> (89)
Estrone

>  <Synonyms> (89)
Oestrone

>  <Target> (89)
Estrogen/progestogen Receptor

>  <Form> (89)
Free Base

>  <CAS> (89)
53-16-7 

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03281910262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C10H20N2S4

>  <MolWeight> (90)
296.5392

>  <Cat> (90)
S1680

>  <Name> (90)
Disulfiram (Antabuse)

>  <Synonyms> (90)
Antabuse, Antabus

>  <Target> (90)
Dehydrogenase

>  <Form> (90)
Free Base

>  <CAS> (90)
97-77-8

>  <URL> (90)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C7H7NO3

>  <MolWeight> (91)
153.13538

>  <Cat> (91)
S1681

>  <Name> (91)
Mesalamine (Lialda)

>  <Synonyms> (91)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (91)
I¦ÊB/IKK

>  <Form> (91)
Free Base

>  <CAS> (91)
89-57-6

>  <URL> (91)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/03281910262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C8H11N3O3S

>  <MolWeight> (92)
229.25624

>  <Cat> (92)
S1706

>  <Name> (92)
Lamivudine (Epivir)

>  <Synonyms> (92)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (92)
Reverse Transcriptase

>  <Form> (92)
Free Base

>  <CAS> (92)
134678-17-4

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

$$$$
estradiol.cdx
csChFnd80/03281910262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C18H24O2

>  <MolWeight> (93)
272.38196

>  <Cat> (93)
S1709

>  <Name> (93)
Estradiol

>  <Synonyms> (93)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (93)
Estrogen/progestogen Receptor

>  <Form> (93)
Free Base

>  <CAS> (93)
50-28-2

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/03281910262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C21H15N3O4

>  <MolWeight> (94)
373.3615

>  <Cat> (94)
S1712

>  <Name> (94)
Deferasirox (Exjade)

>  <Synonyms> (94)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (94)
P450 (e.g. CYP17)

>  <Form> (94)
Free Base

>  <CAS> (94)
201530-41-8

>  <URL> (94)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/03281910262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C21H27N5O4S

>  <MolWeight> (95)
445.53518

>  <Cat> (95)
S1715

>  <Name> (95)
Glipizide (Glucotrol)

>  <Synonyms> (95)
Glucotrol XL 

>  <Target> (95)
Others

>  <Form> (95)
Free Base

>  <CAS> (95)
29094-61-9

>  <URL> (95)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/03281910262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C23H28ClN3O5S

>  <MolWeight> (96)
494.00352

>  <Cat> (96)
S1716

>  <Name> (96)
Glyburide (Glibenclamide)

>  <Synonyms> (96)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide 

>  <Target> (96)
Potassium Channel

>  <Form> (96)
Free Base

>  <CAS> (96)
10238-21-8 

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

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/03281910262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C15H22O3

>  <MolWeight> (97)
250.33338

>  <Cat> (97)
S1729

>  <Name> (97)
Gemfibrozil (Lopid)

>  <Synonyms> (97)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (97)
PPAR

>  <Form> (97)
Free Base

>  <CAS> (97)
25812-30-0

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

$$$$
LOZOL (indapamide).cdx
csChFnd80/03281910262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C16H16ClN3O3S

>  <MolWeight> (98)
365.83454

>  <Cat> (98)
S1730

>  <Name> (98)
Indapamide (Lozol)

>  <Synonyms> (98)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (98)
Others

>  <Form> (98)
Free Base

>  <CAS> (98)
26807-65-8

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/03281910262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C14H13N3O4S2

>  <MolWeight> (99)
351.40072

>  <Cat> (99)
S1734

>  <Name> (99)
Meloxicam (Mobic)

>  <Synonyms> (99)
Metacam, Parocin 

>  <Target> (99)
COX

>  <Form> (99)
Free Base

>  <CAS> (99)
71125-38-7

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/03281910262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C11H15NO5

>  <MolWeight> (100)
241.2405

>  <Cat> (100)
S1736

>  <Name> (100)
Methocarbamol (Robaxin)

>  <Synonyms> (100)
Robaxin

>  <Target> (100)
Carbonic Anhydrase

>  <Form> (100)
Free Base

>  <CAS> (100)
532-03-6

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

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/03281910262D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 25 21  1  0  0  0  0
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 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C33H30N4O2

>  <MolWeight> (101)
514.6169

>  <Cat> (101)
S1738

>  <Name> (101)
Telmisartan (Micardis)

>  <Synonyms> (101)
Targit

>  <Target> (101)
RAAS

>  <Form> (101)
Free Base

>  <CAS> (101)
144701-48-4

>  <URL> (101)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/03281910262D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (102)
102

>  <Formula> (102)
C10H7N3S

>  <MolWeight> (102)
201.24768

>  <Cat> (102)
S1739

>  <Name> (102)
Thiabendazole

>  <Synonyms> (102)
Mintezol, Equizole

>  <Target> (102)
P450 (e.g. CYP17)

>  <Form> (102)
Free Base

>  <CAS> (102)
148-79-8

>  <URL> (102)
http://www.selleckchem.com/products/Thiabendazole.html

$$$$
Pitavastatin calcium.cdx
csChFnd80/03281910262D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (103)
103

>  <Formula> (103)
C50H46CaF2N2O8

>  <MolWeight> (103)
880.9836464

>  <Cat> (103)
S1759

>  <Name> (103)
Pitavastatin calcium (Livalo)

>  <Synonyms> (103)
Livalo

>  <Target> (103)
HMG-CoA Reductase

>  <Form> (103)
Calcium salt

>  <CAS> (103)
147526-32-7

>  <URL> (103)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/03281910262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C18H18ClNS

>  <MolWeight> (104)
315.86022

>  <Cat> (104)
S1771

>  <Name> (104)
Chlorprothixene

>  <Synonyms> (104)
Cloxan, Taractan, Truxal

>  <Target> (104)
Dopamine Receptor

>  <Form> (104)
Free Base

>  <CAS> (104)
113-59-7

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/03281910262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C5H5N5S

>  <MolWeight> (105)
167.1917

>  <Cat> (105)
S1774

>  <Name> (105)
Thioguanine

>  <Synonyms> (105)
6-Thioguanine

>  <Target> (105)
Others

>  <Form> (105)
Free Base

>  <CAS> (105)
154-42-7

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/03281910262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C25H38O5

>  <MolWeight> (106)
418.56622

>  <Cat> (106)
S1792

>  <Name> (106)
Simvastatin (Zocor)

>  <Synonyms> (106)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (106)
HMG-CoA Reductase

>  <Form> (106)
Free Base

>  <CAS> (106)
79902-63-9

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

$$$$
ALTACE (ramipril).cdx
csChFnd80/03281910262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C23H32N2O5

>  <MolWeight> (107)
416.51058

>  <Cat> (107)
S1793

>  <Name> (107)
Ramipril (Altace)

>  <Synonyms> (107)
Tritace

>  <Target> (107)
RAAS

>  <Form> (107)
Free Base

>  <CAS> (107)
87333-19-5

>  <URL> (107)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/03281910262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C20H21ClO4

>  <MolWeight> (108)
360.83134

>  <Cat> (108)
S1794

>  <Name> (108)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (108)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (108)
NULL

>  <Form> (108)
Free Base

>  <CAS> (108)
49562-28-9

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

$$$$
RANEXA (ranolazine).cdx
csChFnd80/03281910262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C24H33N3O4

>  <MolWeight> (109)
427.53652

>  <Cat> (109)
S1799

>  <Name> (109)
Ranolazine (Ranexa)

>  <Synonyms> (109)
Ranexa

>  <Target> (109)
Calcium Channel

>  <Form> (109)
Free Base

>  <CAS> (109)
95635-55-5

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

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/03281910262D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 21  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C13H23ClN4O3S

>  <MolWeight> (110)
350.86472

>  <Cat> (110)
S1801

>  <Name> (110)
Ranitidine Hydrochloride

>  <Synonyms> (110)
AH19065

>  <Target> (110)
Histamine Receptor antagonist

>  <Form> (110)
Hydrochloride

>  <CAS> (110)
66357-59-3

>  <URL> (110)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C6H6N2O3

>  <MolWeight> (111)
154.12344

>  <Cat> (111)
S1806

>  <Name> (111)
Acipimox 

>  <Synonyms> (111)
K-9321, Olbemox, Olbetam

>  <Target> (111)
Others

>  <Form> (111)
Free Base

>  <CAS> (111)
51037-30-0

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

$$$$
ADALAT (nifedipine).cdx
csChFnd80/03281910262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C17H18N2O6

>  <MolWeight> (112)
346.33462

>  <Cat> (112)
S1808

>  <Name> (112)
Nifedipine (Adalat)

>  <Synonyms> (112)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (112)
Calcium Channel

>  <Form> (112)
Free Base

>  <CAS> (112)
21829-25-4

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

$$$$
Amiloride hydrochloride.cdx
csChFnd80/03281910262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C6H9Cl2N7O

>  <MolWeight> (113)
266.08796

>  <Cat> (113)
S1811

>  <Name> (113)
Amiloride HCl

>  <Synonyms> (113)
N/A

>  <Target> (113)
Sodium Channel,Calcium Channel

>  <Form> (113)
Hydrochloride

>  <CAS> (113)
2016-88-8

>  <URL> (113)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Amlodipine besylate.cdx
csChFnd80/03281910262D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3538    2.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  2  0  0  0  0
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 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C26H31ClN2O8S

>  <MolWeight> (114)
567.05094

>  <Cat> (114)
S1813

>  <Name> (114)
Amlodipine besylate (Norvasc)

>  <Synonyms> (114)
N/A

>  <Target> (114)
Calcium Channel

>  <Form> (114)
Besylate

>  <CAS> (114)
111470-99-6

>  <URL> (114)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/03281910262D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C24H40O4

>  <MolWeight> (115)
392.572

>  <Cat> (115)
S1843

>  <Name> (115)
Chenodeoxycholic acid

>  <Synonyms> (115)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid 

>  <Target> (115)
NULL

>  <Form> (115)
Free Base

>  <CAS> (115)
474-25-9 

>  <URL> (115)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
Daidzein.cdx
csChFnd80/03281910262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C15H10O4

>  <MolWeight> (116)
254.2375

>  <Cat> (116)
S1849

>  <Name> (116)
Daidzein

>  <Synonyms> (116)
N/A

>  <Target> (116)
Others

>  <Form> (116)
Free Base

>  <CAS> (116)
486-66-8 

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/03281910262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C6H7N3O

>  <MolWeight> (117)
137.13928

>  <Cat> (117)
S1937

>  <Name> (117)
Isoniazid (Tubizid)

>  <Synonyms> (117)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (117)
Angiogenesis

>  <Form> (117)
Free Base

>  <CAS> (117)
54-85-3

>  <URL> (117)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/03281910262D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  1  0  0  0
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 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C24H32N2O9

>  <MolWeight> (118)
492.51888

>  <Cat> (118)
S1941

>  <Name> (118)
Enalapril maleate (Vasotec)

>  <Synonyms> (118)
Glioten, Renitec 

>  <Target> (118)
Opioid Receptor

>  <Form> (118)
Maleate

>  <CAS> (118)
76095-16-4

>  <URL> (118)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
Metformin hydrochloride.cdx
csChFnd80/03281910262D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C4H12ClN5

>  <MolWeight> (119)
165.62458

>  <Cat> (119)
S1950

>  <Name> (119)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (119)
Glucophage, Riomet, Diabex

>  <Target> (119)
Others

>  <Form> (119)
Hydrochloride

>  <CAS> (119)
1115-70-4

>  <URL> (119)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/03281910262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C12H8O4

>  <MolWeight> (120)
216.18952

>  <Cat> (120)
S1952

>  <Name> (120)
Methoxsalen (Oxsoralen)

>  <Synonyms> (120)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (120)
P450 (e.g. CYP17)

>  <Form> (120)
Free Base

>  <CAS> (120)
298-81-7

>  <URL> (120)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
pyrimethamine.cdx
csChFnd80/03281910262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C12H13ClN4

>  <MolWeight> (121)
248.71142

>  <Cat> (121)
S2006

>  <Name> (121)
Pyrimethamine

>  <Synonyms> (121)
Daraprim

>  <Target> (121)
NULL

>  <Form> (121)
Free Base

>  <CAS> (121)
58-14-0

>  <URL> (121)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Tanshinone I.cdx
csChFnd80/03281910262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C18H12O3

>  <MolWeight> (122)
276.28608

>  <Cat> (122)
S2364

>  <Name> (122)
Tanshinone I

>  <Synonyms> (122)
N/A

>  <Target> (122)
Others

>  <Form> (122)
Free Base

>  <CAS> (122)
568-73-0

>  <URL> (122)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/03281910262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C19H18O3

>  <MolWeight> (123)
294.34442

>  <Cat> (123)
S2365

>  <Name> (123)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (123)
Tanshinone B, Tanshinone II

>  <Target> (123)
Lipase

>  <Form> (123)
Free Base

>  <CAS> (123)
568-72-9

>  <URL> (123)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/03281910262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.1618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C20H26ClNO4

>  <MolWeight> (124)
379.87774

>  <Cat> (124)
S2367

>  <Name> (124)
Tetrahydropapaverine hydrochloride

>  <Synonyms> (124)
N/A

>  <Target> (124)
Hydroxylase

>  <Form> (124)
Hydrochloride

>  <CAS> (124)
1654280

>  <URL> (124)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

$$$$
5-HTP.cdx
csChFnd80/03281910262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C11H12N2O3

>  <MolWeight> (125)
220.22458

>  <Cat> (125)
S2374

>  <Name> (125)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (125)
N/A 

>  <Target> (125)
Others

>  <Form> (125)
Free Base

>  <CAS> (125)
56-69-9

>  <URL> (125)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Aloin.cdx
csChFnd80/03281910262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C21H22O9

>  <MolWeight> (126)
418.39398

>  <Cat> (126)
S2375 

>  <Name> (126)
Aloin (Barbaloin)

>  <Synonyms> (126)
Barbaloin

>  <Target> (126)
Tyrosinase

>  <Form> (126)
Free Base

>  <CAS> (126)
1415-73-2 

>  <URL> (126)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/03281910262D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C42H65NO16

>  <MolWeight> (127)
839.9626

>  <Cat> (127)
S2376

>  <Name> (127)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (127)
AMGZ

>  <Target> (127)
Dehydrogenase

>  <Form> (127)
Glycyrrhizic acid salt

>  <CAS> (127)
1407-03-0

>  <URL> (127)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Biochanin A.cdx
csChFnd80/03281910262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C16H12O5

>  <MolWeight> (128)
284.26348

>  <Cat> (128)
S2377

>  <Name> (128)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (128)
4-Methylgenistein

>  <Target> (128)
FAAH

>  <Form> (128)
Free Base

>  <CAS> (128)
491-80-5

>  <URL> (128)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Diosmetin.cdx
csChFnd80/03281910262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C16H12O6

>  <MolWeight> (129)
300.26288

>  <Cat> (129)
S2380

>  <Name> (129)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (129)
Luteolin 4-methyl ether

>  <Target> (129)
P450 (e.g. CYP17)

>  <Form> (129)
Free Base

>  <CAS> (129)
520-34-3

>  <URL> (129)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
D-Mannitol.cdx
csChFnd80/03281910262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C6H14O6

>  <MolWeight> (130)
182.17176

>  <Cat> (130)
S2381 

>  <Name> (130)
D-Mannitol (Osmitrol)

>  <Synonyms> (130)
Mannitol, Osmitrol, Osmofundin

>  <Target> (130)
Others

>  <Form> (130)
Free Base

>  <CAS> (130)
69-65-8 

>  <URL> (130)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
L-carnitine.cdx
csChFnd80/03281910262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C7H15NO3

>  <MolWeight> (131)
161.1989

>  <Cat> (131)
S2388

>  <Name> (131)
L-carnitine (Levocarnitine)

>  <Synonyms> (131)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (131)
Others

>  <Form> (131)
quaternary-N  salt

>  <CAS> (131)
541-15-1

>  <URL> (131)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/03281910262D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C27H34O14

>  <MolWeight> (132)
582.55046

>  <Cat> (132)
S2389 

>  <Name> (132)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (132)
Naringin DC

>  <Target> (132)
Phospholipase (e.g. PLA)

>  <Form> (132)
Free Base

>  <CAS> (132)
18916-17-1

>  <URL> (132)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/03281910262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C20H22O8

>  <MolWeight> (133)
390.38388

>  <Cat> (133)
S2390

>  <Name> (133)
Polydatin(Piceid)

>  <Synonyms> (133)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (133)
Phospholipase (e.g. PLA)

>  <Form> (133)
Free Base

>  <CAS> (133)
65914-17-2

>  <URL> (133)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Quercetin.cdx
csChFnd80/03281910262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C15H10O7

>  <MolWeight> (134)
302.2357

>  <Cat> (134)
S2391

>  <Name> (134)
Quercetin (Sophoretin)

>  <Synonyms> (134)
Meletin, Quercetine

>  <Target> (134)
PI3K, PKC, Src, Sirtuin

>  <Form> (134)
Free Base

>  <CAS> (134)
117-39-5

>  <URL> (134)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sesamin.cdx
csChFnd80/03281910262D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    4.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7620    5.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5495    6.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    4.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    7.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C20H18O6

>  <MolWeight> (135)
354.35332

>  <Cat> (135)
S2392

>  <Name> (135)
Sesamin (Fagarol)

>  <Synonyms> (135)
Fagarol, Sezamin

>  <Target> (135)
Others

>  <Form> (135)
Free Base

>  <CAS> (135)
607-80-7

>  <URL> (135)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

$$$$
Sorbitol.cdx
csChFnd80/03281910262D

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    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C6H14O6

>  <MolWeight> (136)
182.17176

>  <Cat> (136)
S2393

>  <Name> (136)
Sorbitol (Glucitol)

>  <Synonyms> (136)
Glucitol 

>  <Target> (136)
Others

>  <Form> (136)
Free Base

>  <CAS> (136)
50-70-4 

>  <URL> (136)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

$$$$
Naringenin.cdx
csChFnd80/03281910262D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C15H12O5

>  <MolWeight> (137)
272.25278

>  <Cat> (137)
S2394

>  <Name> (137)
Naringenin

>  <Synonyms> (137)
N/A

>  <Target> (137)
P450

>  <Form> (137)
Free Base

>  <CAS> (137)
480-41-1

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

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/03281910262D

 45 50  0  0  0  0  0  0  0  0999 V2000
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   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C33H34N6O6

>  <MolWeight> (138)
610.65966

>  <Cat> (138)
S2037

>  <Name> (138)
Candesartan cilexetil (Atacand)

>  <Synonyms> (138)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (138)
RAAS

>  <Form> (138)
Free Base

>  <CAS> (138)
145040-37-5

>  <URL> (138)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/03281910262D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C5H10O5

>  <MolWeight> (139)
150.1299

>  <Cat> (139)
S2124

>  <Name> (139)
Xylose

>  <Synonyms> (139)
N/A

>  <Target> (139)
Others

>  <Form> (139)
Free Base

>  <CAS> (139)
25990-60-7

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

$$$$
S-(+)-Rolipram.cdx
csChFnd80/03281910262D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C16H21NO3

>  <MolWeight> (140)
275.34284

>  <Cat> (140)
S2127

>  <Name> (140)
S-(+)-Rolipram

>  <Synonyms> (140)
N/A

>  <Target> (140)
PDE

>  <Form> (140)
Free Base

>  <CAS> (140)
85416-73-5

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

$$$$
Roflumilast.cdx
csChFnd80/03281910262D

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>  <Synonyms> (141)
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PDE

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162401-32-3

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

$$$$
Biotin.cdx
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>  <Mol_ID> (142)
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Biotin (Vitamin B7)

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N/A

>  <Target> (142)
Vitamin

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Free Base

>  <CAS> (142)
58-85-5

>  <URL> (142)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

$$$$
GSK 1292263.cdx
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>  <Mol_ID> (143)
143

>  <Formula> (143)
C23H28N4O4S

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GSK1292263

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N/A

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GPR 

>  <Form> (143)
Free Base

>  <CAS> (143)
1032823-75-8

>  <URL> (143)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
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csChFnd80/03281910262D

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144

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>  <Synonyms> (144)
N/A 

>  <Target> (144)
Thrombin

>  <Form> (144)
Free Base

>  <CAS> (144)
211915-06-9

>  <URL> (144)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
raf265.cdx
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RAF265 (CHIR-265)

>  <Synonyms> (145)
N/A 

>  <Target> (145)
Raf, VEGFR

>  <Form> (145)
Free Base

>  <CAS> (145)
927880-90-8

>  <URL> (145)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$
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>  <Mol_ID> (146)
146

>  <Formula> (146)
C29H43NO4S

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>  <Cat> (146)
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>  <Name> (146)
Avasimibe (CI-1011)

>  <Synonyms> (146)
CI-1011

>  <Target> (146)
P450

>  <Form> (146)
Free Base

>  <CAS> (146)
166518-60-1 

>  <URL> (146)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
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>  <Mol_ID> (147)
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>  <Formula> (147)
C28H29FN6O8S

>  <MolWeight> (147)
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>  <Cat> (147)
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>  <Name> (147)
R406

>  <Synonyms> (147)
N/A

>  <Target> (147)
Syk, Flt

>  <Form> (147)
Besylate

>  <CAS> (147)
841290-81-1

>  <URL> (147)
http://www.selleckchem.com/products/R406.html

$$$$
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M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C22H18O11

>  <MolWeight> (148)
458.37172

>  <Cat> (148)
S2250

>  <Name> (148)
(-)-Epigallocatechin gallate

>  <Synonyms> (148)
EGCG

>  <Target> (148)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (148)
Free Base

>  <CAS> (148)
989-51-5

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

$$$$
Apigenin.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C15H10O5

>  <MolWeight> (149)
270.2369

>  <Cat> (149)
S2262

>  <Name> (149)
Apigenin

>  <Synonyms> (149)
N/A

>  <Target> (149)
P450

>  <Form> (149)
Free Base

>  <CAS> (149)
520-36-5

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

$$$$
Baicalein.cdx
csChFnd80/03281910262D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C15H10O5

>  <MolWeight> (150)
270.2369

>  <Cat> (150)
S2268

>  <Name> (150)
Baicalein

>  <Synonyms> (150)
N/A

>  <Target> (150)
P450

>  <Form> (150)
Free Base

>  <CAS> (150)
491-67-8

>  <URL> (150)
http://www.selleckchem.com/products/Baicalein.html

$$$$
VX 765.cdx
csChFnd80/03281910262D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (151)
151

>  <Formula> (151)
C24H33ClN4O6

>  <MolWeight> (151)
508.99502

>  <Cat> (151)
S2228

>  <Name> (151)
Belnacasan (VX-765)

>  <Synonyms> (151)
N/A

>  <Target> (151)
Caspase

>  <Form> (151)
Free Base

>  <CAS> (151)
273404-37-8

>  <URL> (151)
http://www.selleckchem.com/products/VX-765.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (152)
152

>  <Formula> (152)
C20H18ClNO4

>  <MolWeight> (152)
371.81422

>  <Cat> (152)
S2271

>  <Name> (152)
Berberine chloride

>  <Synonyms> (152)
N/A

>  <Target> (152)
Antifection

>  <Form> (152)
chloride

>  <CAS> (152)
633-65-8

>  <URL> (152)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/03281910262D

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  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (153)
153

>  <Formula> (153)
C15H18O8

>  <MolWeight> (153)
326.29862

>  <Cat> (153)
S2276

>  <Name> (153)
Bilobalide

>  <Synonyms> (153)
N/A

>  <Target> (153)
Others

>  <Form> (153)
Free Base

>  <CAS> (153)
33570-04-6

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

$$$$
Cryptotanshinone.cdx
csChFnd80/03281910262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (154)
154

>  <Formula> (154)
C19H20O3

>  <MolWeight> (154)
296.3603

>  <Cat> (154)
S2285 

>  <Name> (154)
Cryptotanshinone

>  <Synonyms> (154)
N/A

>  <Target> (154)
STAT

>  <Form> (154)
Free Base

>  <CAS> (154)
35825-57-1

>  <URL> (154)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/03281910262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (155)
155

>  <Formula> (155)
C20H25ClN2O5

>  <MolWeight> (155)
408.8759

>  <Cat> (155)
S1905

>  <Name> (155)
Amlodipine (Norvasc)

>  <Synonyms> (155)
Istin, Norvasc, Caduet

>  <Target> (155)
Calcium Channel

>  <Form> (155)
Free Base

>  <CAS> (155)
88150-42-9

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

$$$$
Emodin.cdx
csChFnd80/03281910262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C15H10O5

>  <MolWeight> (156)
270.2369

>  <Cat> (156)
S2295

>  <Name> (156)
Emodin

>  <Synonyms> (156)
N/A

>  <Target> (156)
Dehydrogenase

>  <Form> (156)
Free Base

>  <CAS> (156)
518-82-1

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

$$$$
Enoxolone.cdx
csChFnd80/03281910262D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C30H46O4

>  <MolWeight> (157)
470.68384

>  <Cat> (157)
S2296

>  <Name> (157)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (157)
Glycyrrhetin, Uralenic acid 

>  <Target> (157)
Dehydrogenase

>  <Form> (157)
Free Base

>  <CAS> (157)
471-53-4

>  <URL> (157)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/03281910262D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
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 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (158)
158

>  <Formula> (158)
C42H62O16

>  <MolWeight> (158)
822.93208

>  <Cat> (158)
S2302

>  <Name> (158)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (158)
N/A

>  <Target> (158)
Others

>  <Form> (158)
Free Base

>  <CAS> (158)
1405-86-3

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

$$$$
Tolbutamide.cdx
csChFnd80/03281910262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C12H18N2O3S

>  <MolWeight> (159)
270.34792

>  <Cat> (159)
S2443 

>  <Name> (159)
Tolbutamide

>  <Synonyms> (159)
N/A 

>  <Target> (159)
Potassium Channel 

>  <Form> (159)
Free Base

>  <CAS> (159)
64-77-7

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

$$$$
Hesperidin.cdx
csChFnd80/03281910262D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C28H34O15

>  <MolWeight> (160)
610.56056

>  <Cat> (160)
S2309

>  <Name> (160)
Hesperidin

>  <Synonyms> (160)
N/A

>  <Target> (160)
NULL

>  <Form> (160)
Free Base

>  <CAS> (160)
520-26-3

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

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/03281910262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C24H40O4

>  <MolWeight> (161)
392.572

>  <Cat> (161)
S2311

>  <Name> (161)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (161)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (161)
Others

>  <Form> (161)
Free Base

>  <CAS> (161)
83-49-8

>  <URL> (161)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/03281910262D

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  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
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 32 39  1  0  0  0  0
 11 40  1  0  0  0  0
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M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C33H40O15

>  <MolWeight> (162)
676.6617

>  <Cat> (162)
S2312

>  <Name> (162)
Icariin

>  <Synonyms> (162)
N/A

>  <Target> (162)
PDE

>  <Form> (162)
Free Base

>  <CAS> (162)
489-32-7

>  <URL> (162)
http://www.selleckchem.com/products/Icariin.html

$$$$
Kaempferol.cdx
csChFnd80/03281910262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C15H10O6

>  <MolWeight> (163)
286.2363

>  <Cat> (163)
S2314

>  <Name> (163)
Kaempferol

>  <Synonyms> (163)
N/A

>  <Target> (163)
Estrogen/progestogen Receptor modulator

>  <Form> (163)
Free Base

>  <CAS> (163)
520-18-3

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

$$$$
Luteolin.cdx
csChFnd80/03281910262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C15H10O6

>  <MolWeight> (164)
286.2363

>  <Cat> (164)
S2320

>  <Name> (164)
Luteolin

>  <Synonyms> (164)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (164)
PDE

>  <Form> (164)
Free Base

>  <CAS> (164)
491-70-3 

>  <URL> (164)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Morin.cdx
csChFnd80/03281910262D

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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C15H12O8

>  <MolWeight> (165)
320.25098

>  <Cat> (165)
S2325

>  <Name> (165)
Morin hydrate (Aurantica)

>  <Synonyms> (165)
N/A

>  <Target> (165)
Others

>  <Form> (165)
Hydrate

>  <CAS> (165)
6202-27-3

>  <URL> (165)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Naringin.cdx
csChFnd80/03281910262D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (166)
166

>  <Formula> (166)
C27H32O14

>  <MolWeight> (166)
580.53458

>  <Cat> (166)
S2329

>  <Name> (166)
Naringin (Naringoside)

>  <Synonyms> (166)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (166)
P450 (e.g. CYP17)

>  <Form> (166)
Free Base

>  <CAS> (166)
10236-47-2 

>  <URL> (166)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
OROTIC ACID.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (167)
167

>  <Formula> (167)
C5H4N2O4

>  <MolWeight> (167)
156.09626

>  <Cat> (167)
S2336

>  <Name> (167)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (167)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (167)
Others

>  <Form> (167)
Free Base

>  <CAS> (167)
65-86-1

>  <URL> (167)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Paeonol.cdx
csChFnd80/03281910262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C9H10O3

>  <MolWeight> (168)
166.1739

>  <Cat> (168)
S2339

>  <Name> (168)
Paeonol (Peonol)

>  <Synonyms> (168)
Peonol

>  <Target> (168)
MAO

>  <Form> (168)
Free Base

>  <CAS> (168)
552-41-0 

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

$$$$
Phloretin.cdx
csChFnd80/03281910262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C15H14O5

>  <MolWeight> (169)
274.26866

>  <Cat> (169)
S2342

>  <Name> (169)
Phloretin

>  <Synonyms> (169)
Dihydronaringenin

>  <Target> (169)
SGLT

>  <Form> (169)
Free Base

>  <CAS> (169)
60-82-2

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

$$$$
Phlorizin.cdx
csChFnd80/03281910262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C21H24O10

>  <MolWeight> (170)
436.40926

>  <Cat> (170)
S2343

>  <Name> (170)
Phlorizin (Phloridzin)

>  <Synonyms> (170)
Phlorhizin, Phlorizoside 

>  <Target> (170)
SGLT

>  <Form> (170)
Free Base

>  <CAS> (170)
60-81-1

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

$$$$
Piperine.cdx
csChFnd80/03281910262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C17H19NO3

>  <MolWeight> (171)
285.33766

>  <Cat> (171)
S2344

>  <Name> (171)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (171)
Piperin 

>  <Target> (171)
P450 (e.g. CYP17)

>  <Form> (171)
Free Base

>  <CAS> (171)
94-62-2 

>  <URL> (171)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/03281910262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C21H20O10

>  <MolWeight> (172)
432.3775

>  <Cat> (172)
S2346

>  <Name> (172)
Puerarin (Kakonein)

>  <Synonyms> (172)
NPI-31G 

>  <Target> (172)
5-HT Receptor

>  <Form> (172)
Free Base

>  <CAS> (172)
3681-99-0

>  <URL> (172)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/03281910262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C15H14O9

>  <MolWeight> (173)
338.26626

>  <Cat> (173)
S2347

>  <Name> (173)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (173)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (173)
Others

>  <Form> (173)
Dihydrate

>  <CAS> (173)
6151-25-3

>  <URL> (173)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/03281910262D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C27H30O16

>  <MolWeight> (174)
610.5175

>  <Cat> (174)
S2350

>  <Name> (174)
Rutin (Rutoside)

>  <Synonyms> (174)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (174)
NULL

>  <Form> (174)
Free Base

>  <CAS> (174)
153-18-4

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

$$$$
Sodium Danshensu.cdx
csChFnd80/03281910262D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C9H9NaO5

>  <MolWeight> (175)
220.15453

>  <Cat> (175)
S2401

>  <Name> (175)
Sodium Danshensu

>  <Synonyms> (175)
N/A

>  <Target> (175)
P450

>  <Form> (175)
Sodium Salt

>  <CAS> (175)
67920-52-9

>  <URL> (175)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/03281910262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C15H12O4

>  <MolWeight> (176)
256.25338

>  <Cat> (176)
S2404

>  <Name> (176)
Isoliquiritigenin

>  <Synonyms> (176)
N/A

>  <Target> (176)
Others

>  <Form> (176)
Free Base

>  <CAS> (176)
961-29-5

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

$$$$
Amfebutamone HCl.cdx
csChFnd80/03281910262D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C13H19Cl2NO

>  <MolWeight> (177)
276.20206

>  <Cat> (177)
S2452

>  <Name> (177)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (177)
Wellbutrin, Zyban, Budeprion

>  <Target> (177)
Dopamine Receptor

>  <Form> (177)
Hydrochloride

>  <CAS> (177)
31677-93-7

>  <URL> (177)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/03281910262D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C10H16ClN3O5

>  <MolWeight> (178)
293.70414

>  <Cat> (178)
S2453

>  <Name> (178)
Benserazide HCl

>  <Synonyms> (178)
Ro-4-4602

>  <Target> (178)
Dopamine Receptor

>  <Form> (178)
Hydrochloride

>  <CAS> (178)
14919-77-8

>  <URL> (178)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Astragaloside A.cdx
csChFnd80/03281910262D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C41H68O14

>  <MolWeight> (179)
784.97022

>  <Cat> (179)
S2415

>  <Name> (179)
Astragaloside A

>  <Synonyms> (179)
Cyclosiversioside F

>  <Target> (179)
Calcium Channel

>  <Form> (179)
Free Base

>  <CAS> (179)
83207-58-3

>  <URL> (179)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
Clonidine HCl.cdx
csChFnd80/03281910262D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C9H10Cl3N3

>  <MolWeight> (180)
266.5548

>  <Cat> (180)
S2458

>  <Name> (180)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (180)
Catapres

>  <Target> (180)
Adrenergic Receptor

>  <Form> (180)
Hydrochloride

>  <CAS> (180)
4205-91-8

>  <URL> (180)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Imatinib.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C29H31N7O

>  <MolWeight> (181)
493.60274

>  <Cat> (181)
S2475 

>  <Name> (181)
Imatinib (STI571) 

>  <Synonyms> (181)
STI571, Glivec

>  <Form> (181)
Free Base

>  <CAS> (181)
152459-95-5

>  <URL> (181)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Manidipine.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C35H38N4O6

>  <MolWeight> (182)
610.69942

>  <Cat> (182)
S2481

>  <Name> (182)
Manidipine (Manyper)

>  <Synonyms> (182)
Artedil, Iperten 

>  <Target> (182)
Calcium Channel

>  <Form> (182)
Free Base

>  <CAS> (182)
89226-50-6

>  <URL> (182)
http://www.selleckchem.com/products/Manidipine(Manyper).html

$$$$
WAY362450.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C25H24F2N2O3

>  <MolWeight> (183)
438.4664664

>  <Cat> (183)
S2694

>  <Name> (183)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (183)
N/A

>  <Target> (183)
FXR

>  <Form> (183)
Free Base

>  <CAS> (183)
629664-81-9

>  <URL> (183)
http://www.selleckchem.com/products/way-362450.html

$$$$
Manidipine HCl.cdx
csChFnd80/03281910262D

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 19 20  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
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 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C35H40Cl2N4O6

>  <MolWeight> (184)
683.6213

>  <Cat> (184)
S2482

>  <Name> (184)
Manidipine dihydrochloride (CV-4093)

>  <Synonyms> (184)
N/A

>  <Target> (184)
Calcium Channel

>  <Form> (184)
Dihydrochloride

>  <CAS> (184)
89226-75-5

>  <URL> (184)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
Mycophenolic acid.cdx
csChFnd80/03281910262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C17H20O6

>  <MolWeight> (185)
320.3371

>  <Cat> (185)
S2487

>  <Name> (185)
Mycophenolic acid

>  <Synonyms> (185)
Mycophenolate, RS-61443

>  <Target> (185)
Dehydrogenase

>  <Form> (185)
Free Base

>  <CAS> (185)
24280-93-1

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

$$$$
nateglinide.cdx
csChFnd80/03281910262D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
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  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C19H27NO3

>  <MolWeight> (186)
317.42258

>  <Cat> (186)
S2489

>  <Name> (186)
Nateglinide (Starlix)

>  <Synonyms> (186)
Starlix

>  <Target> (186)
Potassium Channel

>  <Form> (186)
Free Base

>  <CAS> (186)
105816-04-4

>  <URL> (186)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Nitrendipine.cdx
csChFnd80/03281910262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C18H20N2O6

>  <MolWeight> (187)
360.3612

>  <Cat> (187)
S2491

>  <Name> (187)
Nitrendipine

>  <Synonyms> (187)
N/A

>  <Target> (187)
Calcium Channel

>  <Form> (187)
Free Base

>  <CAS> (187)
39562-70-4

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

$$$$
Ozagrel.cdx
csChFnd80/03281910262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C13H12N2O2

>  <MolWeight> (188)
228.24658

>  <Cat> (188)
S2496

>  <Name> (188)
Ozagrel

>  <Synonyms> (188)
OKY 046 

>  <Target> (188)
Factor Xa

>  <Form> (188)
Free Base

>  <CAS> (188)
82571-53-7

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

$$$$
Racecadotril.cdx
csChFnd80/03281910262D

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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C21H23NO4S

>  <MolWeight> (189)
385.47662

>  <Cat> (189)
S2503

>  <Name> (189)
Racecadotril (Acetorphan)

>  <Synonyms> (189)
Acetorphan

>  <Target> (189)
Opioid Receptor

>  <Form> (189)
Free Base

>  <CAS> (189)
81110-73-8

>  <URL> (189)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/03281910262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (190)
190

>  <Formula> (190)
C22H23N3O7S

>  <MolWeight> (190)
473.49892

>  <Cat> (190)
S2505

>  <Name> (190)
Rosiglitazone maleate

>  <Synonyms> (190)
N/A

>  <Target> (190)
PPAR

>  <Form> (190)
Maleate

>  <CAS> (190)
155141-29-0

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

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/03281910262D

 38 37  0  0  0  0  0  0  0  0999 V2000
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    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C23H39ClN6O7S

>  <MolWeight> (191)
579.10976

>  <Cat> (191)
S2515

>  <Name> (191)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Synonyms> (191)
Levitra 

>  <Target> (191)
PDE

>  <Form> (191)
Hydrochloride trihydrate

>  <CAS> (191)
224785-90-4

>  <URL> (191)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
untitled.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (192)
192

>  <Formula> (192)
C19H18ClN3O5S

>  <MolWeight> (192)
435.88132

>  <Cat> (192)
S3002

>  <Name> (192)
Rivaroxaban (Xarelto)

>  <Synonyms> (192)
N/A 

>  <Target> (192)
Factor Xa

>  <Form> (192)
Free Base

>  <CAS> (192)
366789-02-8

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

$$$$
fty720.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (193)
193

>  <Formula> (193)
C19H34ClNO2

>  <MolWeight> (193)
343.93176

>  <Cat> (193)
S5002

>  <Name> (193)
Fingolimod (FTY720) HCl

>  <Synonyms> (193)
Gilenia 

>  <Target> (193)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (193)
Hydrochloride

>  <URL> (193)
http://www.selleckchem.com/products/FTY720.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C10H16ClN5

>  <MolWeight> (194)
241.72054

>  <Cat> (194)
S2542

>  <Name> (194)
Phenformin hydrochloride 

>  <Synonyms> (194)
N/A

>  <Target> (194)
AMPK

>  <Form> (194)
Hydrochloride 

>  <CAS> (194)
834-28-6

>  <URL> (194)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
MG132.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (195)
195

>  <Formula> (195)
C26H41N3O5

>  <MolWeight> (195)
475.62084

>  <Cat> (195)
S2619

>  <Name> (195)
MG-132

>  <Synonyms> (195)
N/A 

>  <Target> (195)
Proteasome

>  <Form> (195)
Free Base

>  <CAS> (195)
133407-82-6 

>  <URL> (195)
http://www.selleckchem.com/products/MG132.html

$$$$
Niacin(acid).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C6H5NO2

>  <MolWeight> (196)
123.1094

>  <Cat> (196)
S1744 

>  <Name> (196)
Niacin (Nicotinic acid)

>  <Synonyms> (196)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (196)
Vitamin

>  <Form> (196)
Free Base

>  <CAS> (196)
59-67-6

>  <URL> (196)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Rosiglitazone.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (197)
197

>  <Formula> (197)
C18H19N3O3S

>  <MolWeight> (197)
357.42676

>  <Cat> (197)
S2556

>  <Name> (197)
Rosiglitazone (Avandia)

>  <Synonyms> (197)
Avandia, BRL-49653

>  <Target> (197)
PPAR

>  <Form> (197)
Free Base

>  <CAS> (197)
122320-73-4

>  <URL> (197)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
CX-4945.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C19H12ClN3O2

>  <MolWeight> (198)
349.77048

>  <Cat> (198)
S2248

>  <Name> (198)
cx-4945 (Silmitasertib)

>  <Synonyms> (198)
N/A 

>  <Target> (198)
PKC

>  <Form> (198)
Free Base

>  <CAS> (198)
1009820-21-6

>  <URL> (198)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C33H32Cl2F3NO3

>  <MolWeight> (199)
618.5132896

>  <Cat> (199)
S2630

>  <Name> (199)
GW3965 HCl

>  <Synonyms> (199)
GW-3965

>  <Target> (199)
Liver X Receptor

>  <Form> (199)
hydrochloride

>  <CAS> (199)
405911-17-3

>  <URL> (199)
http://www.selleckchem.com/products/gw3965.html

$$$$
URB597.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C20H22N2O3

>  <MolWeight> (200)
338.40028

>  <Cat> (200)
S2631

>  <Name> (200)
URB597

>  <Synonyms> (200)
KDS-4103

>  <Target> (200)
FAAH

>  <Form> (200)
Free Base

>  <CAS> (200)
546141-08-6 

>  <URL> (200)
http://www.selleckchem.com/products/urb597.html

$$$$
R7935788.cdx
csChFnd80/03281910262D

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PDE

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1292799-56-4 

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908112-43-6

>  <URL> (205)
http://www.selleckchem.com/products/snx-2112.html

$$$$
Curcumin.cdx
csChFnd80/03281910262D

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>  <Formula> (206)
C21H20O6

>  <MolWeight> (206)
368.3799

>  <Cat> (206)
S1848

>  <Name> (206)
Curcumin

>  <Synonyms> (206)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (206)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (206)
Free Base

>  <CAS> (206)
458-37-7

>  <URL> (206)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (207)
207

>  <Formula> (207)
C6H8O4

>  <MolWeight> (207)
144.12532

>  <Cat> (207)
S2586 

>  <Name> (207)
Dimethyl Fumarate

>  <Synonyms> (207)
N/A

>  <Target> (207)
Others

>  <Form> (207)
Free Base

>  <CAS> (207)
624-49-7

>  <URL> (207)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

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Clinofbrate.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (208)
208

>  <Formula> (208)
C28H36O6

>  <MolWeight> (208)
468.58184

>  <Cat> (208)
S2664

>  <Name> (208)
Clinofibrate

>  <Synonyms> (208)
Lipoclin

>  <Target> (208)
RAAS

>  <Form> (208)
Free Base

>  <CAS> (208)
30299-08-2

>  <URL> (208)
http://www.selleckchem.com/products/clinofibrate.html

$$$$
PF3845.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (209)
209

>  <Formula> (209)
C24H23F3N4O2

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>  <Target> (209)
FAAH

>  <Form> (209)
Free Base

>  <CAS> (209)
1196109-52-0

>  <URL> (209)
http://www.selleckchem.com/products/pf-3845.html

$$$$
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M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C25H30F3N5O4

>  <MolWeight> (210)
521.5320096

>  <Cat> (210)
S2656

>  <Name> (210)
PF-04929113 (SNX-5422)

>  <Synonyms> (210)
N/A 

>  <Target> (210)
HSP

>  <Form> (210)
Free Base

>  <CAS> (210)
908115-27-5

>  <URL> (210)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Ciprofibrate.cdx
csChFnd80/03281910262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C13H14Cl2O3

>  <MolWeight> (211)
289.15446

>  <Cat> (211)
S2665

>  <Name> (211)
Ciprofibrate

>  <Synonyms> (211)
N/A

>  <Target> (211)
PPAR

>  <Form> (211)
Free Base

>  <CAS> (211)
52214-84-3

>  <URL> (211)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
Geldanamycin.cdx
csChFnd80/03281910262D

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 13  5  1  0  0  0  0
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 25  4  1  0  0  0  0
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 24 33  1  0  0  0  0
 23 34  1  6  0  0  0
 22 35  1  1  0  0  0
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 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C29H40N2O9

>  <MolWeight> (212)
560.6359

>  <Cat> (212)
S2713

>  <Name> (212)
Geldanamycin

>  <Synonyms> (212)
N/A

>  <Target> (212)
HSP

>  <Form> (212)
Free Base

>  <CAS> (212)
30562-34-6

>  <URL> (212)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
CP91149.cdx
csChFnd80/03281910262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 15  1  0  0  0  0
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 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C21H22ClN3O3

>  <MolWeight> (213)
399.87068

>  <Cat> (213)
S2717

>  <Name> (213)
CP-91149

>  <Synonyms> (213)
N/A

>  <Target> (213)
Phosphorylase

>  <Form> (213)
Free Base

>  <CAS> (213)
186392-40-5

>  <URL> (213)
http://www.selleckchem.com/products/cp-91149.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/03281910262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C14H16ClF2N3S

>  <MolWeight> (214)
331.8117464

>  <Cat> (214)
S2695

>  <Name> (214)
Nepicastat hydrochloride

>  <Synonyms> (214)
SYN117

>  <Target> (214)
Hydroxylase

>  <Form> (214)
Hydrochloride

>  <CAS> (214)
170151-24-3

>  <URL> (214)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/03281910262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C24H26N2O4

>  <MolWeight> (215)
406.47424

>  <Cat> (215)
S1831

>  <Name> (215)
Carvedilol

>  <Synonyms> (215)
Coreg, Dilatrend

>  <Target> (215)
Adrenergic Receptor

>  <Form> (215)
Free Base

>  <CAS> (215)
72956-09-3

>  <URL> (215)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Linagliptin.cdx
csChFnd80/03281910262D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3448    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.3448    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1836    5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5448    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0424    0.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 13  1  0  0  0  0
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 27 22  1  0  0  0  0
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M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C25H28N8O2

>  <MolWeight> (216)
472.54222

>  <Cat> (216)
S3031 

>  <Name> (216)
Linagliptin (BI-1356)

>  <Synonyms> (216)
N/A 

>  <Target> (216)
DPP-4

>  <Form> (216)
Free Base

>  <CAS> (216)
668270-12-0

>  <URL> (216)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/03281910262D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   10.7181    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   10.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    9.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   10.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    8.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6061    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0268    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0268    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 31  1  0  0  0  0
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M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C29H30N6O6

>  <MolWeight> (217)
558.5851

>  <Cat> (217)
S1604

>  <Name> (217)
Olmesartan medoxomil (Benicar)

>  <Synonyms> (217)
Olmetec 

>  <Target> (217)
RAAS

>  <Form> (217)
Free Base

>  <CAS> (217)
144689-63-4

>  <URL> (217)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/03281910262D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  1  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 16 35  1  0  0  0  0
  7 15  1  0  0  0  0
 15 36  2  0  0  0  0
  3 17  1  0  0  0  0
 17 37  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C28H32ClN3O6

>  <MolWeight> (218)
542.02318

>  <Cat> (218)
S2017

>  <Name> (218)
Benidipine hydrochloride

>  <Synonyms> (218)
N/A

>  <Target> (218)
calcium channel

>  <Form> (218)
Hydrochloride

>  <CAS> (218)
91599-74-5

>  <URL> (218)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

$$$$
Lacidipine.cdx
csChFnd80/03281910262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C26H33NO6

>  <MolWeight> (219)
455.54332

>  <Cat> (219)
S1994

>  <Name> (219)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (219)
Lacipil, Motens

>  <Target> (219)
Calcium Channel 

>  <Form> (219)
Free Base

>  <CAS> (219)
103890-78-4

>  <URL> (219)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/03281910262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C8H12ClNO3

>  <MolWeight> (220)
205.63878

>  <Cat> (220)
S3113

>  <Name> (220)
Pyridoxine hydrochloride

>  <Synonyms> (220)
N/A 

>  <Target> (220)
Vitamin

>  <Form> (220)
Hydrochloride

>  <CAS> (220)
58-56-0

>  <URL> (220)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/03281910262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C20H30ClN5O3

>  <MolWeight> (221)
423.9369

>  <Cat> (221)
S2025

>  <Name> (221)
Urapidil hydrochloride

>  <Synonyms> (221)
N/A

>  <Target> (221)
5-HT Receptor

>  <Form> (221)
Hydrochloride

>  <CAS> (221)
64887-14-5

>  <URL> (221)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/03281910262D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C18H28N2O7

>  <MolWeight> (222)
384.42412

>  <Cat> (222)
S1657

>  <Name> (222)
Enalaprilat dihydrate

>  <Synonyms> (222)
N/A

>  <Target> (222)
RAAS

>  <Form> (222)
Dihydrate

>  <CAS> (222)
84680-54-6 

>  <URL> (222)
http://www.selleckchem.com/products/Enalaprilat.html

$$$$
Lonidamine.cdx
csChFnd80/03281910262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (223)
223

>  <Formula> (223)
C15H10Cl2N2O2

>  <MolWeight> (223)
321.1581

>  <Cat> (223)
S2610

>  <Name> (223)
Lonidamine

>  <Synonyms> (223)
N/A

>  <Target> (223)
Others

>  <Form> (223)
Free Base

>  <CAS> (223)
50264-69-2

>  <URL> (223)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Miglitol.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C8H17NO5

>  <MolWeight> (224)
207.22428

>  <Cat> (224)
S2589

>  <Name> (224)
Miglitol (Glyset)

>  <Synonyms> (224)
N/A 

>  <Target> (224)
Others

>  <Form> (224)
Free Base

>  <CAS> (224)
72432-03-2

>  <URL> (224)
http://www.selleckchem.com/products/miglitol-glyset.html

$$$$
Pioglitazone.cdx
csChFnd80/03281910262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C19H20N2O3S

>  <MolWeight> (225)
356.4387

>  <Cat> (225)
S2590

>  <Name> (225)
Pioglitazone (Actos)

>  <Synonyms> (225)
N/A 

>  <Target> (225)
PPAR

>  <Form> (225)
Free Base

>  <CAS> (225)
111025-46-8

>  <URL> (225)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Tolvaptan.cdx
csChFnd80/03281910262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C26H25ClN2O3

>  <MolWeight> (226)
448.9413

>  <Cat> (226)
S2593

>  <Name> (226)
Tolvaptan (OPC-41061)

>  <Synonyms> (226)
Samsca 

>  <Target> (226)
Estrogen/progestogen Receptor

>  <Form> (226)
Free Base

>  <CAS> (226)
150683-30-0

>  <URL> (226)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Gliclazide.cdx
csChFnd80/03281910262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (227)
227

>  <Formula> (227)
C15H21N3O3S

>  <MolWeight> (227)
323.41054

>  <Cat> (227)
S2601 

>  <Name> (227)
Gliclazide (Diamicron)

>  <Synonyms> (227)
N/A 

>  <Target> (227)
Potassium Channel

>  <Form> (227)
Free Base

>  <CAS> (227)
21187-98-4

>  <URL> (227)
http://www.selleckchem.com/products/gliclazide-diamicron.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/03281910262D

 33 34  0  0  0  0  0  0  0  0999 V2000
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   12.0949    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994    2.4354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (228)
228

>  <Formula> (228)
C25H31ClN2O5

>  <MolWeight> (228)
474.97704

>  <Cat> (228)
S2581

>  <Name> (228)
Quinapril hydrochloride (Accupril)

>  <Synonyms> (228)
N/A 

>  <Target> (228)
RAAS

>  <Form> (228)
Hydrochloride

>  <CAS> (228)
82586-55-8

>  <URL> (228)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Captopril.cdx
csChFnd80/03281910262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C9H15NO3S

>  <MolWeight> (229)
217.2853

>  <Cat> (229)
S2051

>  <Name> (229)
Captopril (Capoten)

>  <Synonyms> (229)
N/A 

>  <Target> (229)
RAAS

>  <Form> (229)
Free Base

>  <CAS> (229)
62571-86-2

>  <URL> (229)
http://www.selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/03281910262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C21H22ClN

>  <MolWeight> (230)
323.85908

>  <Cat> (230)
S2044

>  <Name> (230)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (230)
N/A 

>  <Target> (230)
Histamine Receptor

>  <Form> (230)
Hydrochloride

>  <CAS> (230)
969-33-5 

>  <URL> (230)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Gimeracil.cdx
csChFnd80/03281910262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C5H4ClNO2

>  <MolWeight> (231)
145.54376

>  <Cat> (231)
S2055

>  <Name> (231)
Gimeracil

>  <Synonyms> (231)
N/A

>  <Target> (231)
Dehydrogenase

>  <Form> (231)
Free Base

>  <CAS> (231)
103766-25-2

>  <URL> (231)
http://www.selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/03281910262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C12H22ClN

>  <MolWeight> (232)
215.76278

>  <Cat> (232)
S2043

>  <Name> (232)
Memantine hydrochloride (Namenda)

>  <Synonyms> (232)
N/A 

>  <Target> (232)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (232)
Hydrochloride

>  <CAS> (232)
41100-52-1

>  <URL> (232)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
Metoprolol tartrate.cdx
csChFnd80/03281910262D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C34H56N2O12

>  <MolWeight> (233)
684.81464

>  <Cat> (233)
S1856

>  <Name> (233)
Metoprolol tartrate

>  <Synonyms> (233)
N/A

>  <Target> (233)
Adrenergic Receptor

>  <Form> (233)
Tartrate

>  <CAS> (233)
392-17-7

>  <URL> (233)
http://www.selleckchem.com/products/metoprolol-tartrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C19H21ClN2O3S

>  <MolWeight> (234)
392.89964

>  <Cat> (234)
S2046

>  <Name> (234)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (234)
N/A 

>  <Target> (234)
P450 (e.g. CYP17)

>  <Form> (234)
Hydrochloride

>  <CAS> (234)
112529-15-4

>  <URL> (234)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$

csChFnd80/03281910262D

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M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C58H66O15S2

>  <MolWeight> (235)
1067.26564

>  <Cat> (235)
S2637

>  <Name> (235)
TAK-875

>  <Synonyms> (235)
N/A

>  <Target> (235)
GPR 

>  <Form> (235)
Hydrate

>  <CAS> (235)
1374598-80-7

>  <URL> (235)
http://www.selleckchem.com/products/tak-875.html

$$$$
Anacetrapib.cdx
csChFnd80/03281910262D

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912999-49-6

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252935-94-7

>  <URL> (238)
http://www.selleckchem.com/products/chir-98014.html

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>  <URL> (239)
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819812-04-9

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193275-84-2

>  <URL> (247)
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C26H32N2O

>  <MolWeight> (248)
388.54508

>  <Cat> (248)
S2803

>  <Name> (248)
Galeterone (TOK-001)

>  <Synonyms> (248)
VN124-1 

>  <Target> (248)
Androgen Receptor, P450

>  <Form> (248)
Free Base

>  <CAS> (248)
851983-85-2

>  <URL> (248)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Pravastatin sodium.cdx
csChFnd80/03281910262D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C23H35NaO7

>  <MolWeight> (249)
446.50957

>  <Cat> (249)
S3036

>  <Name> (249)
Pravastatin sodium

>  <Synonyms> (249)
Selektine 

>  <Target> (249)
HMG-CoA Reductase

>  <Form> (249)
Free Base

>  <CAS> (249)
81131-70-6

>  <URL> (249)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
JNJ1661010.cdx
csChFnd80/03281910262D

 26 29  0  0  0  0  0  0  0  0999 V2000
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   13.1758    4.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 11  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C19H19N5OS

>  <MolWeight> (250)
365.45206

>  <Cat> (250)
S2828

>  <Name> (250)
JNJ 1661010

>  <Synonyms> (250)
N/A 

>  <Target> (250)
FAAH

>  <Form> (250)
Free Base

>  <CAS> (250)
681136-29-8

>  <URL> (250)
http://www.selleckchem.com/products/jnj-1661010.html

$$$$
Finasteride.cdx
csChFnd80/03281910262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C23H36N2O2

>  <MolWeight> (251)
372.54414

>  <Cat> (251)
S1197

>  <Name> (251)
Finasteride

>  <Synonyms> (251)
N/A 

>  <Target> (251)
5-alpha Reductase

>  <Form> (251)
Free Base

>  <CAS> (251)
98319-26-7

>  <URL> (251)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/03281910262D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C22H35NO8

>  <MolWeight> (252)
441.5152

>  <Cat> (252)
S1206

>  <Name> (252)
Bisoprolol fumarate

>  <Synonyms> (252)
EMD33512

>  <Target> (252)
Adrenergic Receptor

>  <Form> (252)
fumarate

>  <CAS> (252)
104344-23-2

>  <URL> (252)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Acarbose.cdx
csChFnd80/03281910262D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C25H43NO18

>  <MolWeight> (253)
645.60482

>  <Cat> (253)
S1271

>  <Name> (253)
Acarbose

>  <Synonyms> (253)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (253)
Others

>  <Form> (253)
Free Base

>  <CAS> (253)
56180-94-0

>  <URL> (253)
http://www.selleckchem.com/products/Acarbose.html

$$$$
Tioxolone.cdx
csChFnd80/03281910262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C7H4O3S

>  <MolWeight> (254)
168.16986

>  <Cat> (254)
S2603

>  <Name> (254)
Tioxolone

>  <Synonyms> (254)
N/A 

>  <Target> (254)
Carbonic Anhydrase

>  <Form> (254)
Free Base

>  <CAS> (254)
4991-65-5

>  <URL> (254)
http://www.selleckchem.com/products/tioxolone.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/03281910262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C18H30ClNO3

>  <MolWeight> (255)
343.8887

>  <Cat> (255)
S1827

>  <Name> (255)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (255)
Lokren ,Kerlone 

>  <Target> (255)
Adrenergic Receptor

>  <Form> (255)
Hydrochloride

>  <CAS> (255)
63659-19-8

>  <URL> (255)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/03281910262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C7H6NaO3

>  <MolWeight> (256)
161.11051

>  <Cat> (256)
S3137

>  <Name> (256)
Sodium salicylate

>  <Synonyms> (256)
N/A 

>  <Target> (256)
NF-¦ÊB

>  <Form> (256)
sodium salt

>  <CAS> (256)
54-21-7

>  <URL> (256)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Estradiol Valerate.cdx
csChFnd80/03281910262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C23H32O3

>  <MolWeight> (257)
356.49838

>  <Cat> (257)
S3149

>  <Name> (257)
Estradiol valerate

>  <Synonyms> (257)
N/A 

>  <Target> (257)
Estrogen/progestogen Receptor

>  <Form> (257)
Free Base

>  <CAS> (257)
979-32-8

>  <URL> (257)
http://www.selleckchem.com/products/estradiol-valerate.html

$$$$
Gliquidone.cdx
csChFnd80/03281910262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C27H33N3O6S

>  <MolWeight> (258)
527.63242

>  <Cat> (258)
S3151

>  <Name> (258)
Gliquidone

>  <Synonyms> (258)
Glurenorm 

>  <Target> (258)
Potassium Channel

>  <Form> (258)
Free Base

>  <CAS> (258)
33342-05-1

>  <URL> (258)
http://www.selleckchem.com/products/gliquidone.html

$$$$
Brinzolamide.cdx
csChFnd80/03281910262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C12H21N3O5S3

>  <MolWeight> (259)
383.50724

>  <Cat> (259)
S3178

>  <Name> (259)
Brinzolamide

>  <Synonyms> (259)
Azopt 

>  <Target> (259)
Carbonic Anhydrase

>  <Form> (259)
Free Base

>  <CAS> (259)
138890-62-7

>  <URL> (259)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Moclobemide.cdx
csChFnd80/03281910262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C13H17ClN2O2

>  <MolWeight> (260)
268.73928

>  <Cat> (260)
S3212

>  <Name> (260)
Moclobemide (Ro 111163)

>  <Synonyms> (260)
N/A 

>  <Target> (260)
MAO

>  <Form> (260)
Free Base

>  <CAS> (260)
71320-77-9

>  <URL> (260)
http://www.selleckchem.com/products/moclobemide.html

$$$$
Ascorbic acid.cdx
csChFnd80/03281910262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C6H8O6

>  <MolWeight> (261)
176.12412

>  <Cat> (261)
S3114

>  <Name> (261)
Vitamin C (Ascorbic acid)

>  <Synonyms> (261)
N/A 

>  <Target> (261)
Vitamin

>  <Form> (261)
Free Base

>  <CAS> (261)
50-81-7

>  <URL> (261)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Azilsartan.cdx
csChFnd80/03281910262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.8262    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    1.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2164    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    6.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5408    4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (262)
262

>  <Formula> (262)
C25H20N4O5

>  <MolWeight> (262)
456.4501

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S3046

>  <Name> (262)
Azilsartan (TAK-536)

>  <Synonyms> (262)
N/A 

>  <Target> (262)
RAAS

>  <Form> (262)
Free Base

>  <CAS> (262)
147403-03-0

>  <URL> (262)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
BML-190.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (263)
263

>  <Formula> (263)
C23H23ClN2O4

>  <MolWeight> (263)
426.89272

>  <Cat> (263)
S2854

>  <Name> (263)
BML-190

>  <Synonyms> (263)
Indomethacin Morpholinylamide 

>  <Target> (263)
Cannabinoid Receptor

>  <Form> (263)
Free Base

>  <CAS> (263)
2854-32-2

>  <URL> (263)
http://www.selleckchem.com/products/bml-190.html

$$$$
Equol.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (264)
264

>  <Formula> (264)
C15H14O3

>  <MolWeight> (264)
242.26986

>  <Cat> (264)
S2450

>  <Name> (264)
Equol

>  <Synonyms> (264)
N/A 

>  <Target> (264)
Estrogen/progestogen Receptor

>  <Form> (264)
Free Base

>  <CAS> (264)
531-95-3

>  <URL> (264)
http://www.selleckchem.com/products/equol.html

$$$$
T0070907.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (265)
265

>  <Formula> (265)
C12H8ClN3O3

>  <MolWeight> (265)
277.66322

>  <Cat> (265)
S2871

>  <Name> (265)
T0070907

>  <Synonyms> (265)
N/A

>  <Target> (265)
PPAR

>  <Form> (265)
Free Base

>  <CAS> (265)
313516-66-4

>  <URL> (265)
http://www.selleckchem.com/products/t0070907.html

$$$$
Bosentan hydrate.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (266)
266

>  <Formula> (266)
C27H31N5O7S

>  <MolWeight> (266)
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>  <Cat> (266)
S3051

>  <Name> (266)
Bosentan Hydrate

>  <Synonyms> (266)
N/A

>  <Target> (266)
ETA Receptor

>  <Form> (266)
Hydrate

>  <CAS> (266)
157212-55-0

>  <URL> (266)
http://www.selleckchem.com/products/bosentan-hydrate.html

$$$$
Azelnidipine.cdx
csChFnd80/03281910262D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   10.2017    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  2  0  0  0  0
 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C33H34N4O6

>  <MolWeight> (267)
582.64626

>  <Cat> (267)
S3053

>  <Name> (267)
Azelnidipine

>  <Synonyms> (267)
N/A

>  <Target> (267)
Calcium Channel

>  <Form> (267)
Free Base

>  <CAS> (267)
123524-52-7

>  <URL> (267)
http://www.selleckchem.com/products/azelnidipine.html

$$$$
Inosine.cdx
csChFnd80/03281910262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (268)
268

>  <Formula> (268)
C10H12N4O5

>  <MolWeight> (268)
268.22608

>  <Cat> (268)
S2442

>  <Name> (268)
Inosine

>  <Synonyms> (268)
N/A

>  <Target> (268)
Others

>  <Form> (268)
Free Base

>  <CAS> (268)
58-63-9

>  <URL> (268)
http://www.selleckchem.com/products/inosine.html

$$$$
Pircetam.cdx
csChFnd80/03281910262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (269)
269

>  <Formula> (269)
C6H10N2O2

>  <MolWeight> (269)
142.1558

>  <Cat> (269)
S3070

>  <Name> (269)
Piracetam

>  <Synonyms> (269)
N/A

>  <Target> (269)
GluR

>  <Form> (269)
Free Base

>  <CAS> (269)
7491-74-9

>  <URL> (269)
http://www.selleckchem.com/products/piracetam.html

$$$$
Acesulfame potassium.cdx
csChFnd80/03281910262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C4H5KNO4S

>  <MolWeight> (270)
202.2501

>  <Cat> (270)
S2884

>  <Name> (270)
Acesulfame Potassium 

>  <Synonyms> (270)
N/A

>  <Target> (270)
Others

>  <Form> (270)
Potassium Salt

>  <CAS> (270)
55589-62-3

>  <URL> (270)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
U-104.cdx
csChFnd80/03281910262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C13H12FN3O3S

>  <MolWeight> (271)
309.3160832

>  <Cat> (271)
S2866

>  <Name> (271)
U-104

>  <Synonyms> (271)
N/A

>  <Target> (271)
Carbonic Anhydrase

>  <Form> (271)
Free Base

>  <CAS> (271)
178606-66-1

>  <URL> (271)
http://www.selleckchem.com/products/u-104.html

$$$$
GW4064.cdx
csChFnd80/03281910262D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6990    5.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9365    6.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5842    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1803    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (272)
272

>  <Formula> (272)
C28H22Cl3NO4

>  <MolWeight> (272)
542.83758

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S2782

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GW 4064

>  <Synonyms> (272)
N/A

>  <Target> (272)
FXR

>  <Form> (272)
Free Base

>  <CAS> (272)
278779-30-9

>  <URL> (272)
http://www.selleckchem.com/products/gw-4064.html

$$$$
Lumiracoxib.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (273)
273

>  <Formula> (273)
C15H13ClFNO2

>  <MolWeight> (273)
293.7206232

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S2903

>  <Name> (273)
Lumiracoxib (COX-189)

>  <Synonyms> (273)
N/A

>  <Target> (273)
COX

>  <Form> (273)
Free Base

>  <CAS> (273)
220991-20-8

>  <URL> (273)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (274)
274

>  <Formula> (274)
C19H30ClN5O6

>  <MolWeight> (274)
459.9244

>  <Cat> (274)
S2059

>  <Name> (274)
Terazosin HCl Dihydrate

>  <Synonyms> (274)
N/A

>  <Target> (274)
Adrenergic Receptor

>  <Form> (274)
HCl & Dihydrate

>  <CAS> (274)
70024-40-7

>  <URL> (274)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Betaxolol.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (275)
275

>  <Formula> (275)
C18H29NO3

>  <MolWeight> (275)
307.42776

>  <Cat> (275)
S2091

>  <Name> (275)
Betaxolol (Betoptic)

>  <Synonyms> (275)
N/A

>  <Target> (275)
Adrenergic Receptor

>  <Form> (275)
Free Base

>  <CAS> (275)
659-18-7

>  <URL> (275)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
GW9662.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (276)
276

>  <Formula> (276)
C13H9ClN2O3

>  <MolWeight> (276)
276.67516

>  <Cat> (276)
S2915

>  <Name> (276)
GW9662

>  <Synonyms> (276)
N/A

>  <Target> (276)
PPAR

>  <Form> (276)
Free Base

>  <CAS> (276)
22978-25-2

>  <URL> (276)
http://www.selleckchem.com/products/gw9662.html

$$$$
HC 030031.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (277)
277

>  <Formula> (277)
C18H21N5O3

>  <MolWeight> (277)
355.39104

>  <Cat> (277)
S2918

>  <Name> (277)
HC-030031

>  <Synonyms> (277)
N/A

>  <Target> (277)
Calcium Channel

>  <Form> (277)
Free Base

>  <CAS> (277)
349085-38-7

>  <URL> (277)
http://www.selleckchem.com/products/hc-030031.html

$$$$
IOX2.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C19H16N2O5

>  <MolWeight> (278)
352.34074

>  <Cat> (278)
S2919

>  <Name> (278)
IOX2

>  <Synonyms> (278)
N/A

>  <Target> (278)
HIF

>  <Form> (278)
Free Base

>  <CAS> (278)
931398-72-0

>  <URL> (278)
http://www.selleckchem.com/products/iox2.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (279)
279

>  <Formula> (279)
C8H8Cl3N3O4S2

>  <MolWeight> (279)
380.65582

>  <Cat> (279)
S1667

>  <Name> (279)
Trichlormethiazide (Achletin)

>  <Synonyms> (279)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (279)
Others

>  <Form> (279)
Free Base

>  <CAS> (279)
133-67-5

>  <URL> (279)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
Linezolid.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C23H23N7O5

>  <MolWeight> (280)
477.47262

>  <Cat> (280)
S1497

>  <Name> (280)
Pralatrexate(Folotyn)

>  <Synonyms> (280)
Folotyn

>  <Target> (280)
DHFR

>  <Form> (280)
Free Base

>  <CAS> (280)
146464-95-1

>  <URL> (280)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/03281910262D

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>  <Mol_ID> (281)
281

>  <Formula> (281)
C24H36O5

>  <MolWeight> (281)
404.53964

>  <Cat> (281)
S2061

>  <Name> (281)
Lovastatin (Mevacor)

>  <Synonyms> (281)
N/A

>  <Target> (281)
HMG-CoA Reductase

>  <Form> (281)
Free Base

>  <CAS> (281)
75330-75-5

>  <URL> (281)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/03281910262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C5H9NO3S

>  <MolWeight> (282)
163.19486

>  <Cat> (282)
S2062

>  <Name> (282)
Tiopronin (Thiola)

>  <Synonyms> (282)
N/A

>  <Target> (282)
ROS

>  <Form> (282)
Free Base

>  <CAS> (282)
19392

>  <URL> (282)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Moxonidine.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C9H12ClN5O

>  <MolWeight> (283)
241.67748

>  <Cat> (283)
S2066

>  <Name> (283)
Moxonidine

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <CAS> (283)
75438-57-2

>  <URL> (283)
http://www.selleckchem.com/products/moxonidine.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/03281910262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C18H20ClN3O3S

>  <MolWeight> (284)
393.8877

>  <Cat> (284)
S2075

>  <Name> (284)
Rosiglitazone HCl

>  <Synonyms> (284)
N/A

>  <Target> (284)
PPAR

>  <Form> (284)
HCl

>  <CAS> (284)
302543-62-0

>  <URL> (284)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/03281910262D

 83 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C66H68CaF2N4O10

>  <MolWeight> (285)
1155.3417264

>  <Cat> (285)
S2077

>  <Name> (285)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (285)
N/A

>  <Target> (285)
HMG-CoA Reductase

>  <Form> (285)
Calcium 

>  <CAS> (285)
134523-03-8

>  <URL> (285)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C27H35ClN2O7

>  <MolWeight> (286)
535.029

>  <Cat> (286)
S2079

>  <Name> (286)
Moexipril HCl

>  <Synonyms> (286)
N/A

>  <Target> (286)
RAAS

>  <Form> (286)
Hydrochloride

>  <CAS> (286)
82586-52-5

>  <URL> (286)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C21H23Cl2NO6

>  <MolWeight> (287)
456.31642

>  <Cat> (287)
S2080

>  <Name> (287)
Clevidipine Butyrate

>  <Synonyms> (287)
N/A

>  <Target> (287)
Calcium Channel

>  <Form> (287)
Free Base

>  <CAS> (287)
167221-71-8

>  <URL> (287)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Ambrisentan.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C22H22N2O4

>  <MolWeight> (288)
378.42108

>  <Cat> (288)
S2097

>  <Name> (288)
Ambrisentan

>  <Synonyms> (288)
N/A

>  <Target> (288)
Endothelin Receptor

>  <Form> (288)
Free Base

>  <CAS> (288)
177036-94-1

>  <URL> (288)
http://www.selleckchem.com/products/ambrisentan.html

$$$$
Bexarotene.cdx
csChFnd80/03281910262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (289)
289

>  <Formula> (289)
C24H28O2

>  <MolWeight> (289)
348.47792

>  <Cat> (289)
S2098

>  <Name> (289)
Bexarotene

>  <Synonyms> (289)
N/A

>  <Target> (289)
Retinoid Receptor

>  <Form> (289)
Free Base

>  <CAS> (289)
153559-49-0

>  <URL> (289)
http://www.selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C23H29ClN2O5S2

>  <MolWeight> (290)
513.06976

>  <Cat> (290)
S2099

>  <Name> (290)
Temocapril HCl

>  <Synonyms> (290)
N/A

>  <Target> (290)
RAAS

>  <Form> (290)
Hydrochloride

>  <CAS> (290)
110221-44-8

>  <URL> (290)
http://www.selleckchem.com/products/temocapril-hcl.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C13H17NO3S

>  <MolWeight> (291)
267.34398

>  <Cat> (291)
S2102

>  <Name> (291)
Rasagiline mesylate

>  <Synonyms> (291)
N/A

>  <Target> (291)
MAO

>  <Form> (291)
Mesylate

>  <CAS> (291)
161735-79-1

>  <URL> (291)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C32H27ClN4O2

>  <MolWeight> (292)
535.03538

>  <Cat> (292)
S2116

>  <Name> (292)
Conivaptan HCl (Vaprisol)

>  <Synonyms> (292)
N/A

>  <Target> (292)
Vasopressin Receptor

>  <Form> (292)
HCl

>  <CAS> (292)
168626-94-6

>  <URL> (292)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$
LORELCO (probucol).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C31H48O2S2

>  <MolWeight> (293)
516.84162

>  <Cat> (293)
S2119

>  <Name> (293)
Probucol

>  <Synonyms> (293)
N/A

>  <Target> (293)
Others

>  <Form> (293)
Free Base

>  <CAS> (293)
23288-49-5

>  <URL> (293)
http://www.selleckchem.com/products/probucol.html

$$$$
aspirin.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (294)
294

>  <Formula> (294)
C9H8O4

>  <MolWeight> (294)
180.15742

>  <Cat> (294)
S3017

>  <Name> (294)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (294)
N/A

>  <Target> (294)
COX

>  <Form> (294)
Free Base

>  <CAS> (294)
50-78-2

>  <URL> (294)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
LY 2484595.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (295)
295

>  <Formula> (295)
C31H36F6N6O2

>  <MolWeight> (295)
638.6469592

>  <Cat> (295)
S2925

>  <Name> (295)
Evacetrapib (LY2484595)

>  <Synonyms> (295)
N/A

>  <Target> (295)
CETP

>  <Form> (295)
Free Base

>  <CAS> (295)
1186486-62-3

>  <URL> (295)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C23H30ClN7O6

>  <MolWeight> (296)
535.9806

>  <Cat> (296)
S2153

>  <Name> (296)
CGS 21680 HCl

>  <Synonyms> (296)
N/A

>  <Target> (296)
5-alpha Reductase

>  <Form> (296)
Hydrochloride

>  <CAS> (296)
124431-80-7

>  <URL> (296)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$

csChFnd80/03281910262D

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>  <Mol_ID> (297)
297

>  <Formula> (297)
C22H23ClKN6O

>  <MolWeight> (297)
462.00892

>  <Cat> (297)
S1359

>  <Name> (297)
Losartan potassium

>  <Synonyms> (297)
Cozaar

>  <Target> (297)
RAAS

>  <Form> (297)
Potassium salt

>  <CAS> (297)
124750-99-8

>  <URL> (297)
http://www.selleckchem.com/products/losartan-potassium.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C13H13ClN2O2

>  <MolWeight> (298)
264.70752

>  <Cat> (298)
S2067

>  <Name> (298)
Ozagrel HCl 

>  <Synonyms> (298)
N/A

>  <Target> (298)
P450 (e.g. CYP17)

>  <Form> (298)
HCl 

>  <CAS> (298)
78712-43-3

>  <URL> (298)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
aicar.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C9H14N4O5

>  <MolWeight> (299)
258.23126

>  <Cat> (299)
S1802

>  <Name> (299)
AICAR (Acadesine)

>  <Synonyms> (299)
AICAR, AICA-riboside

>  <Target> (299)
AMPK

>  <Form> (299)
Free Base

>  <CAS> (299)
2627-69-2

>  <URL> (299)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C40H53N7O5S2

>  <MolWeight> (300)
776.02272

>  <Cat> (300)
S2900

>  <Name> (300)
Cobicistat (GS-9350)

>  <Synonyms> (300)
N/A

>  <Target> (300)
P450 (e.g. CYP17)

>  <Form> (300)
Free Base

>  <CAS> (300)
1004316-88-4

>  <URL> (300)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
PF-04981517.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C26H32N8

>  <MolWeight> (301)
456.58588

>  <Cat> (301)
S2921

>  <Name> (301)
PF-4981517

>  <Synonyms> (301)
PF-04981517

>  <Target> (301)
P450

>  <Form> (301)
Free Base

>  <CAS> (301)
1390637-82-7

>  <URL> (301)
http://www.selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/03281910262D

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    3.5690    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3452    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    8.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  7 11  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
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  7  8  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (302)
302

>  <Formula> (302)
C15H24N4O4

>  <MolWeight> (302)
324.37546

>  <Cat> (302)
S2224

>  <Name> (302)
UK 383367

>  <Synonyms> (302)
UK-383367

>  <Target> (302)
Procollagen C Proteinase

>  <Form> (302)
Free Base

>  <CAS> (302)
348622-88-8

>  <URL> (302)
http://www.selleckchem.com/products/uk-383367.html

$$$$
PF-05208749.cdx
csChFnd80/03281910262D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9625    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5706    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1510    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
  5  9  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (303)
303

>  <Formula> (303)
C30H35ClN2O3

>  <MolWeight> (303)
507.0635

>  <Cat> (303)
S2128

>  <Name> (303)
Bazedoxifene HCl

>  <Synonyms> (303)
PF-05208749 HCl

>  <Target> (303)
Estrogen/progestin receptor

>  <Form> (303)
Hydrochloride

>  <CAS> (303)
198480-56-7

>  <URL> (303)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/03281910262D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
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 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (304)
304

>  <Formula> (304)
C18H29ClN2O4

>  <MolWeight> (304)
372.88686

>  <Cat> (304)
S4010

>  <Name> (304)
Acebutolol HCl

>  <Synonyms> (304)
N/A

>  <Target> (304)
Adrenergic Receptor

>  <Form> (304)
Hydrochloride

>  <CAS> (304)
34381-68-5

>  <URL> (304)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
Lithocholic acid.cdx
csChFnd80/03281910262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1 27  1  6  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C24H40O3

>  <MolWeight> (305)
376.5726

>  <Cat> (305)
S4003

>  <Name> (305)
Lithocholic acid

>  <Synonyms> (305)
N/A

>  <Target> (305)
FXR

>  <Form> (305)
Free Base

>  <CAS> (305)
434-13-9

>  <URL> (305)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
Allylthiourea.cdx
csChFnd80/03281910262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
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  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C4H8N2S

>  <MolWeight> (306)
116.18472

>  <Cat> (306)
S4017

>  <Name> (306)
Allylthiourea

>  <Synonyms> (306)
N/A

>  <Target> (306)
Others

>  <Form> (306)
Free Base

>  <CAS> (306)
109-57-9

>  <URL> (306)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
Avanafil.cdx
csChFnd80/03281910262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4898    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1289    2.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C23H26ClN7O3

>  <MolWeight> (307)
483.95064

>  <Cat> (307)
S4019

>  <Name> (307)
Avanafil

>  <Synonyms> (307)
N/A

>  <Target> (307)
PDE

>  <Form> (307)
Free Base

>  <CAS> (307)
330784-47-9

>  <URL> (307)
http://www.selleckchem.com/products/avanafil.html

$$$$
sennoside A.cdx
csChFnd80/03281910262D

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 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
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M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C42H38O20

>  <MolWeight> (308)
862.73912

>  <Cat> (308)
S4033

>  <Name> (308)
Sennoside A

>  <Synonyms> (308)
N/A

>  <Target> (308)
Others

>  <Form> (308)
Free Base

>  <CAS> (308)
81-27-6

>  <URL> (308)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
Sodium picosulfate.cdx
csChFnd80/03281910262D

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.2605    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4729    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
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 13 18  1  0  0  0  0
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 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C18H13NNa2O8S2

>  <MolWeight> (309)
481.40726

>  <Cat> (309)
S4020

>  <Name> (309)
Sodium Picosulfate

>  <Synonyms> (309)
Sodium Picosulphate

>  <Target> (309)
Others

>  <Form> (309)
Sodium Salt

>  <CAS> (309)
10040-45-6

>  <URL> (309)
http://www.selleckchem.com/products/sodium-picosulfate.html

$$$$
Tolcapone.cdx
csChFnd80/03281910262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C14H11NO5

>  <MolWeight> (310)
273.24084

>  <Cat> (310)
S4021

>  <Name> (310)
Tolcapone

>  <Synonyms> (310)
N/A

>  <Target> (310)
Transferase

>  <Form> (310)
Free Base

>  <CAS> (310)
134308-13-7

>  <URL> (310)
http://www.selleckchem.com/products/tolcapone.html

$$$$
methazolamide.cdx
csChFnd80/03281910262D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C5H8N4O3S2

>  <MolWeight> (311)
236.27202

>  <Cat> (311)
S4039

>  <Name> (311)
Methazolamide

>  <Synonyms> (311)
N/A

>  <Target> (311)
Carbonic Anhydrase

>  <Form> (311)
Free Base

>  <CAS> (311)
554-57-4

>  <URL> (311)
http://www.selleckchem.com/products/methazolamide.html

$$$$
JZL184.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (312)
312

>  <Formula> (312)
C27H24N2O9

>  <MolWeight> (312)
520.48746

>  <Cat> (312)
S4904

>  <Name> (312)
JZL184

>  <Synonyms> (312)
N/A

>  <Target> (312)
Lipase

>  <Form> (312)
Free Base

>  <CAS> (312)
1101854-58-3

>  <URL> (312)
http://www.selleckchem.com/products/jzl184.html

$$$$
Vitamin D3.cdx
csChFnd80/03281910262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (313)
313

>  <Formula> (313)
C27H44O

>  <MolWeight> (313)
384.63766

>  <Cat> (313)
S4063

>  <Name> (313)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (313)
N/A

>  <Target> (313)
Vitamin

>  <Form> (313)
Free Base

>  <CAS> (313)
67-97-0

>  <URL> (313)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Vitamin D2.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (314)
314

>  <Formula> (314)
C28H44O

>  <MolWeight> (314)
396.64836

>  <Cat> (314)
S4035

>  <Name> (314)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (314)
N/A

>  <Target> (314)
DNA/RNA Synthesis

>  <Form> (314)
Free Base

>  <CAS> (314)
50-14-6

>  <URL> (314)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Estradiol benzoate.cdx
csChFnd80/03281910262D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
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  9 20  1  1  0  0  0
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 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (315)
315

>  <Formula> (315)
C25H28O3

>  <MolWeight> (315)
376.48802

>  <Cat> (315)
S4110

>  <Name> (315)
Estradiol Benzoate

>  <Synonyms> (315)
N/A

>  <Target> (315)
Estrogen/progestogen Receptor

>  <Form> (315)
Free Base

>  <CAS> (315)
50-50-0

>  <URL> (315)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$
Bisacodyl.cdx
csChFnd80/03281910262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (316)
316

>  <Formula> (316)
C22H19NO4

>  <MolWeight> (316)
361.39056

>  <Cat> (316)
S4047

>  <Name> (316)
Bisacodyl

>  <Synonyms> (316)
N/A

>  <Target> (316)
Others

>  <Form> (316)
Free Base

>  <CAS> (316)
30652-11-0

>  <URL> (316)
http://www.selleckchem.com/products/bisacodyl.html

$$$$
Carbimazole.cdx
csChFnd80/03281910262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2080    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (317)
317

>  <Formula> (317)
C7H10N2O2S

>  <MolWeight> (317)
186.2315

>  <Cat> (317)
S4048

>  <Name> (317)
Carbimazole

>  <Synonyms> (317)
N/A

>  <Target> (317)
Others

>  <Form> (317)
Free Base

>  <CAS> (317)
22232-54-8

>  <URL> (317)
http://www.selleckchem.com/products/carbimazole.html

$$$$
Estradiol cypionate.cdx
csChFnd80/03281910262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C26H36O3

>  <MolWeight> (318)
396.56224

>  <Cat> (318)
S4046

>  <Name> (318)
Estradiol Cypionate

>  <Synonyms> (318)
N/A

>  <Target> (318)
Estrogen/progestogen Receptor

>  <Form> (318)
Free Base

>  <CAS> (318)
313-06-4

>  <URL> (318)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Ticagrelor.cdx
csChFnd80/03281910262D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C23H28F2N6O4S

>  <MolWeight> (319)
522.5680264

>  <Cat> (319)
S4079

>  <Name> (319)
Ticagrelor

>  <Synonyms> (319)
AZD6140

>  <Target> (319)
P2 Receptor

>  <Form> (319)
Free Base

>  <CAS> (319)
274693-27-5

>  <URL> (319)
http://www.selleckchem.com/products/ticagrelor.html

$$$$
Timolol Maleate.cdx
csChFnd80/03281910262D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C17H28N4O7S

>  <MolWeight> (320)
432.49182

>  <Cat> (320)
S4123

>  <Name> (320)
Timolol Maleate

>  <Synonyms> (320)
N/A

>  <Target> (320)
Adrenergic Receptor

>  <Form> (320)
Maleate

>  <CAS> (320)
26921-17-5

>  <URL> (320)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Chlorpropamide.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C10H13ClN2O3S

>  <MolWeight> (321)
276.73982

>  <Cat> (321)
S4166

>  <Name> (321)
Chlorpropamide

>  <Synonyms> (321)
N/A

>  <Target> (321)
Others

>  <Form> (321)
Free Base

>  <CAS> (321)
94-20-2

>  <URL> (321)
http://www.selleckchem.com/products/chlorpropamide.html

$$$$
Chlorzoxazone.cdx
csChFnd80/03281910262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C7H4ClNO2

>  <MolWeight> (322)
169.56516

>  <Cat> (322)
S4155

>  <Name> (322)
Chlorzoxazone

>  <Synonyms> (322)
N/A

>  <Target> (322)
P450 (e.g. CYP17)

>  <Form> (322)
Free Base

>  <CAS> (322)
95-25-0

>  <URL> (322)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Cinchophen.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C16H11NO2

>  <MolWeight> (323)
249.26404

>  <Cat> (323)
S4190

>  <Name> (323)
Cinchophen

>  <Synonyms> (323)
N/A

>  <Target> (323)
Others

>  <Form> (323)
Free Base

>  <CAS> (323)
132-60-5

>  <URL> (323)
http://www.selleckchem.com/products/cinchophen.html

$$$$
Clofazimine.cdx
csChFnd80/03281910262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C27H22Cl2N4

>  <MolWeight> (324)
473.39638

>  <Cat> (324)
S4107

>  <Name> (324)
Clofazimine

>  <Synonyms> (324)
N/A

>  <Target> (324)
Phospholipase (e.g. PLA)

>  <Form> (324)
Free Base

>  <CAS> (324)
2030-63-9

>  <URL> (324)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Doxofylline.cdx
csChFnd80/03281910262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C11H14N4O4

>  <MolWeight> (325)
266.25326

>  <Cat> (325)
S4164

>  <Name> (325)
Doxofylline

>  <Synonyms> (325)
N/A

>  <Target> (325)
PDE

>  <Form> (325)
Free Base

>  <CAS> (325)
69975-86-6

>  <URL> (325)
http://www.selleckchem.com/products/doxofylline.html

$$$$
isovaleramide.cdx
csChFnd80/03281910262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C5H11NO

>  <MolWeight> (326)
101.14694

>  <Cat> (326)
S4116

>  <Name> (326)
Isovaleramide

>  <Synonyms> (326)
N/A

>  <Target> (326)
Dehydrogenase

>  <Form> (326)
Free Base

>  <CAS> (326)
541-46-8

>  <URL> (326)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/03281910262D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C26H30ClN3O6

>  <MolWeight> (327)
515.9859

>  <Cat> (327)
S4181

>  <Name> (327)
Nicardipine HCl

>  <Synonyms> (327)
N/A

>  <Target> (327)
Calcium Channel

>  <Form> (327)
Hydrochloride

>  <CAS> (327)
54527-84-3

>  <URL> (327)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/03281910262D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9058    7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1225    5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6934    5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7640    7.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6638   10.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 24 20  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C24H28N2O7S2

>  <MolWeight> (328)
520.61832

>  <Cat> (328)
S4102

>  <Name> (328)
Eprosartan Mesylate

>  <Synonyms> (328)
N/A

>  <Target> (328)
RAAS

>  <Form> (328)
Mesylate

>  <CAS> (328)
144143-96-4 

>  <URL> (328)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/03281910262D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C15H21ClN2O2

>  <MolWeight> (329)
296.79244

>  <Cat> (329)
S4090

>  <Name> (329)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (329)
N/A

>  <Target> (329)
Phospholipase (e.g. PLA)

>  <Form> (329)
Hydrochloride

>  <CAS> (329)
5053-08-7, 5053-06-5(free base)

>  <URL> (329)
http://www.selleckchem.com/products/Fenspiride-hcl.html

$$$$
halobetasol propionate .cdx
csChFnd80/03281910262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C25H31ClF2O5

>  <MolWeight> (330)
484.9604464

>  <Cat> (330)
S4089

>  <Name> (330)
Halobetasol Propionate

>  <Synonyms> (330)
N/A

>  <Target> (330)
Phospholipase (e.g. PLA)

>  <Form> (330)
Free Base

>  <CAS> (330)
66852-54-8

>  <URL> (330)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/03281910262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C18H30ClNO3

>  <MolWeight> (331)
343.8887

>  <Cat> (331)
S4085

>  <Name> (331)
Levobetaxolol HCl

>  <Synonyms> (331)
N/A

>  <Target> (331)
Adrenergic Receptor

>  <Form> (331)
Hydrochloride

>  <CAS> (331)
116209-55-3, 93221-48-8(free base)

>  <URL> (331)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

$$$$
Vitamin A acetate.cdx
csChFnd80/03281910262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C22H32O2

>  <MolWeight> (332)
328.48828

>  <Cat> (332)
S4083

>  <Name> (332)
Vitamin A Acetate

>  <Synonyms> (332)
N/A

>  <Target> (332)
Others

>  <Form> (332)
Free Base

>  <CAS> (332)
127-47-9

>  <URL> (332)
http://www.selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/03281910262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (333)
333

>  <Formula> (333)
C10H21NO7

>  <MolWeight> (333)
267.27624

>  <Cat> (333)
S4101

>  <Name> (333)
Voglibose

>  <Synonyms> (333)
N/A

>  <Target> (333)
Others

>  <Form> (333)
Free Base

>  <CAS> (333)
83480-29-9

>  <URL> (333)
http://www.selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/03281910262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C17H12Br2O3

>  <MolWeight> (334)
424.08338

>  <Cat> (334)
S4221

>  <Name> (334)
Benzbromarone

>  <Synonyms> (334)
N/A

>  <Target> (334)
P450 (e.g. CYP17)

>  <Form> (334)
Free Base

>  <CAS> (334)
3562-84-3

>  <URL> (334)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Bezafibrate .cdx
csChFnd80/03281910262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (335)
335

>  <Formula> (335)
C19H20ClNO4

>  <MolWeight> (335)
361.8194

>  <Cat> (335)
S4159

>  <Name> (335)
Bezafibrate

>  <Synonyms> (335)
N/A

>  <Target> (335)
PPAR

>  <Form> (335)
Free Base

>  <CAS> (335)
41859-67-0

>  <URL> (335)
http://www.selleckchem.com/products/bezafibrate.html

$$$$
Clofibric acid.cdx
csChFnd80/03281910262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (336)
336

>  <Formula> (336)
C10H11ClO3

>  <MolWeight> (336)
214.64554

>  <Cat> (336)
S4207

>  <Name> (336)
Clofibric acid

>  <Synonyms> (336)
N/A

>  <Target> (336)
PPAR

>  <Form> (336)
Free Base

>  <CAS> (336)
882-09-7

>  <URL> (336)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/03281910262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (337)
337

>  <Formula> (337)
C15H11I3NNaO4

>  <MolWeight> (337)
672.95532

>  <Cat> (337)
S4217

>  <Name> (337)
Liothyronine Sodium

>  <Synonyms> (337)
N/A

>  <Target> (337)
Others

>  <Form> (337)
Free Base

>  <CAS> (337)
20241

>  <URL> (337)
http://www.selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/03281910262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (338)
338

>  <Formula> (338)
C23H34O5

>  <MolWeight> (338)
390.51306

>  <Cat> (338)
S4223

>  <Name> (338)
Mevastatin

>  <Synonyms> (338)
N/A

>  <Target> (338)
HMG-CoA Reductase

>  <Form> (338)
Free Base

>  <CAS> (338)
73573-88-3

>  <URL> (338)
http://www.selleckchem.com/products/mevastatin.html

$$$$
S4246.cdx
csChFnd80/03281910262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (339)
339

>  <Formula> (339)
C9H12ClNR

>  <MolWeight> (339)
169.65128

>  <Cat> (339)
S4246

>  <Name> (339)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (339)
N/A

>  <Target> (339)
MAO

>  <Form> (339)
Hydrochloride

>  <CAS> (339)
4548-34-9

>  <URL> (339)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/03281910262D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9276    6.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (340)
340

>  <Formula> (340)
C32H38N2O5

>  <MolWeight> (340)
530.65452

>  <Cat> (340)
S2167

>  <Name> (340)
Bazedoxifene Acetate

>  <Synonyms> (340)
N/A

>  <Target> (340)
Estrogen/progestogen Receptor

>  <Form> (340)
Acetate

>  <CAS> (340)
198481-33-3

>  <URL> (340)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Daidzin.cdx
csChFnd80/03281910262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C21H20O9

>  <MolWeight> (341)
416.3781

>  <Cat> (341)
S2289

>  <Name> (341)
Daidzin

>  <Synonyms> (341)
N/A

>  <Target> (341)
Others

>  <Form> (341)
Free Base

>  <CAS> (341)
552-66-9

>  <URL> (341)
http://www.selleckchem.com/products/Daidzin.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/03281910262D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C23H32Cl3N3O

>  <MolWeight> (342)
472.87868

>  <Cat> (342)
S4255

>  <Name> (342)
Quinacrine 2HCl

>  <Synonyms> (342)
N/A

>  <Target> (342)
Phospholipase (e.g. PLA)

>  <Form> (342)
Dihydrochloride

>  <CAS> (342)
25329

>  <URL> (342)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
spironolactone.cdx
csChFnd80/03281910262D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C24H32O4S

>  <MolWeight> (343)
416.57348

>  <Cat> (343)
S4054

>  <Name> (343)
spironolactone

>  <Synonyms> (343)
N/A

>  <Target> (343)
Androgen Receptor

>  <Form> (343)
Free Base

>  <CAS> (343)
19000

>  <URL> (343)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/03281910262D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 13 14  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C15H16BrN5O6

>  <MolWeight> (344)
442.22144

>  <Cat> (344)
S4266

>  <Name> (344)
Brimonidine Tartrate

>  <Synonyms> (344)
N/A

>  <Target> (344)
Adrenergic Receptor

>  <Form> (344)
Tartrate

>  <CAS> (344)
70359-46-5

>  <URL> (344)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Diacerein.cdx
csChFnd80/03281910262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 10 20  2  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C19H12O8

>  <MolWeight> (345)
368.29378

>  <Cat> (345)
S4267 

>  <Name> (345)
Diacerein

>  <Synonyms> (345)
N/A

>  <Target> (345)
IL Receptor

>  <Form> (345)
Free Base

>  <CAS> (345)
13739-02-1

>  <URL> (345)
http://www.selleckchem.com/products/diacerein.html

$$$$
Etofibrate.cdx
csChFnd80/03281910262D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C18H18ClNO5

>  <MolWeight> (346)
363.79222

>  <Cat> (346)
S4264 

>  <Name> (346)
Etofibrate

>  <Synonyms> (346)
N/A

>  <Target> (346)
Others

>  <Form> (346)
Free Base

>  <CAS> (346)
31637-97-5

>  <URL> (346)
http://www.selleckchem.com/products/etofibrate.html

$$$$
Tamibarotene.cdx
csChFnd80/03281910262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (347)
347

>  <Formula> (347)
C22H25NO3

>  <MolWeight> (347)
351.4388

>  <Cat> (347)
S4260 

>  <Name> (347)
Tamibarotene

>  <Synonyms> (347)
N/A

>  <Target> (347)
Retinoid Receptor

>  <Form> (347)
Free Base

>  <CAS> (347)
94497-51-5

>  <URL> (347)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TTNPB.cdx
csChFnd80/03281910262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C24H28O2

>  <MolWeight> (348)
348.47792

>  <Cat> (348)
S4627 

>  <Name> (348)
TTNPB

>  <Synonyms> (348)
Ro 13-7410

>  <Target> (348)
Retinoid Receptor

>  <Form> (348)
Free Base

>  <CAS> (348)
71441-28-6

>  <URL> (348)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
LX1606.cdx
csChFnd80/03281910262D

 53 56  0  0  0  0  0  0  0  0999 V2000
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   10.9119    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   11.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3617   11.2165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617   11.2165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6153    5.6242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2459    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459    6.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4827    7.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6765    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  7  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 24  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
 37 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C36H35ClF3N7O6

>  <MolWeight> (349)
754.1546096

>  <Cat> (349)
S2173

>  <Name> (349)
LX1606 hippurate

>  <Synonyms> (349)
Telotristat Etiprate

>  <Target> (349)
Hydroxylase

>  <Form> (349)
Hippuric acid

>  <CAS> (349)
11137608-69-5

>  <URL> (349)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/03281910262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C12H17Cl2NO3

>  <MolWeight> (350)
294.17428

>  <Cat> (350)
S4280

>  <Name> (350)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (350)
N/A

>  <Target> (350)
Transferase

>  <Form> (350)
Hydrochloride

>  <CAS> (350)
3685-84-5

>  <URL> (350)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/03281910262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C24H23ClO2

>  <MolWeight> (351)
378.89122

>  <Cat> (351)
S4285

>  <Name> (351)
Ospemifene

>  <Synonyms> (351)
N/A

>  <Target> (351)
Estrogen/progestogen Receptor

>  <Form> (351)
Free Base

>  <CAS> (351)
128607-22-7

>  <URL> (351)
http://www.selleckchem.com/products/ospemifene.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/03281910262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C16H25ClN2O3

>  <MolWeight> (352)
328.8343

>  <Cat> (352)
S4278

>  <Name> (352)
Carteolol HCl

>  <Synonyms> (352)
N/A

>  <Target> (352)
Adrenergic Receptor

>  <Form> (352)
Hydrochloride

>  <CAS> (352)
51781-21-6

>  <URL> (352)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/03281910262D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C21H22Cl2N2O8

>  <MolWeight> (353)
501.31398

>  <Cat> (353)
S4279

>  <Name> (353)
Demeclocycline HCl

>  <Synonyms> (353)
N/A

>  <Target> (353)
Antifection

>  <Form> (353)
Hydrochloride

>  <CAS> (353)
64-73-3

>  <URL> (353)
http://www.selleckchem.com/products/demeclocycline-hci.html

$$$$
Dicoumarol.cdx
csChFnd80/03281910262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7149    4.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
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 14 15  1  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C19H12O6

>  <MolWeight> (354)
336.29498

>  <Cat> (354)
S4299

>  <Name> (354)
Dicoumarol

>  <Synonyms> (354)
Dicumarol

>  <Target> (354)
Others

>  <Form> (354)
Free Base

>  <CAS> (354)
66-76-2

>  <URL> (354)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/03281910262D

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   21.8323    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C64H110N6O16

>  <MolWeight> (355)
1219.5888

>  <Cat> (355)
S2199

>  <Name> (355)
Aliskiren Hemifumarate

>  <Synonyms> (355)
N/A

>  <Target> (355)
RAAS

>  <Form> (355)
fumarate salt

>  <CAS> (355)
173334-58-2

>  <URL> (355)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C22H26ClF2NO4

>  <MolWeight> (356)
441.8959464

>  <Cat> (356)
S1549

>  <Name> (356)
Nebivolol HCl

>  <Synonyms> (356)
N/A

>  <Target> (356)
Adrenergic Receptor

>  <Form> (356)
Hydrochloride

>  <CAS> (356)
152520-56-4

>  <URL> (356)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C44H54CaF2N6O12S2

>  <MolWeight> (357)
1001.1373664

>  <Cat> (357)
S2169

>  <Name> (357)
Rosuvastatin Calcium

>  <Synonyms> (357)
ZD4522

>  <Target> (357)
HMG-CoA Reductase

>  <Form> (357)
Calcium salt

>  <CAS> (357)
147098-20-2

>  <URL> (357)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C14H16ClF2N3S

>  <MolWeight> (358)
331.8117464

>  <Cat> (358)
S4926

>  <Name> (358)
(R)-Nepicastat HCl

>  <Synonyms> (358)
RS-25560-198 HCl

>  <Target> (358)
Hydroxylase

>  <Form> (358)
Hydrochloride

>  <CAS> (358)
195881-94-8

>  <URL> (358)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

$$$$
ACILAC (lactulose).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C12H22O11

>  <MolWeight> (359)
342.29648

>  <Cat> (359)
S1511

>  <Name> (359)
Lactulose

>  <Synonyms> (359)
N/A

>  <Target> (359)
Others

>  <Form> (359)
Free Base

>  <CAS> (359)
4618-18-2

>  <URL> (359)
http://www.selleckchem.com/products/Lactulose(Enulose).html

$$$$
S4002.cdx
csChFnd80/03281910262D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
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 30 33  1  0  0  0  0
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M  END
>  <Mol_ID> (360)
360

>  <Formula> (360)
C16H20F6N5O6P

>  <MolWeight> (360)
523.3240802

>  <Cat> (360)
S4002

>  <Name> (360)
Sitagliptin phosphate monohydrate

>  <Synonyms> (360)
MK-0431

>  <Target> (360)
DPP-4

>  <Form> (360)
phosphate &monohydrate

>  <CAS> (360)
654671-77-9

>  <URL> (360)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
S4503.cdx
csChFnd80/03281910262D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  5  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  2 12  1  1  0  0  0
 10 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 20 24  2  0  0  0  0
 21 25  1  1  0  0  0
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 22 30  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C18H32CaN2O10

>  <MolWeight> (361)
476.53208

>  <Cat> (361)
S4503

>  <Name> (361)
Calcium D-Panthotenate

>  <Synonyms> (361)
D-Pantothenic Acid Calcium

>  <Target> (361)
Vitamin

>  <Form> (361)
Free Base

>  <CAS> (361)
137-08-6

>  <URL> (361)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/03281910262D

 44 46  0  0  0  0  0  0  0  0999 V2000
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   16.5809    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  8 16  1  0  0  0  0
  6 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
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 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
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 29 33  1  0  0  0  0
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 31 37  1  0  0  0  0
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 38 40  1  0  0  0  0
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M  END
>  <Mol_ID> (362)
362

>  <Formula> (362)
C32H34O10

>  <MolWeight> (362)
578.60636

>  <Cat> (362)
S2303

>  <Name> (362)
gossypol-Acetic acid

>  <Synonyms> (362)
Pogosin, AT101

>  <Target> (362)
Dehydrogenase

>  <Form> (362)
Acetate

>  <CAS> (362)
12542-36-8

>  <URL> (362)
http://www.selleckchem.com/products/Gossypol.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C5H6N4OS

>  <MolWeight> (363)
170.19234

>  <Cat> (363)
S4504

>  <Name> (363)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (363)
N/A

>  <Target> (363)
DNA/RNA Synthesis

>  <Form> (363)
Monohydrate

>  <CAS> (363)
6112-76-1

>  <URL> (363)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Acetazolamide.cdx
csChFnd80/03281910262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C4H6N4O3S2

>  <MolWeight> (364)
222.24544

>  <Cat> (364)
S4506

>  <Name> (364)
Acetazolamide

>  <Synonyms> (364)
Diamox

>  <Target> (364)
Carbonic Anhydrase

>  <Form> (364)
Free Base

>  <CAS> (364)
59-66-5

>  <URL> (364)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
Fenofibric acid.cdx
csChFnd80/03281910262D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C17H15ClO4

>  <MolWeight> (365)
318.7516

>  <Cat> (365)
S4527

>  <Name> (365)
Fenofibric acid

>  <Synonyms> (365)
NSC 281318, Trilipix, FNF acid

>  <Form> (365)
Free Base

>  <CAS> (365)
42017-89-0

>  <URL> (365)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
i-Inositol.cdx
csChFnd80/03281910262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C6H12O6

>  <MolWeight> (366)
180.15588

>  <Cat> (366)
S4530

>  <Name> (366)
i-Inositol

>  <Synonyms> (366)
myo-inositol

>  <Target> (366)
Others

>  <Form> (366)
Free Base

>  <CAS> (366)
87-89-8

>  <URL> (366)
http://www.selleckchem.com/products/i-inositol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/03281910262D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (367)
367

>  <Formula> (367)
CH7ClN4

>  <MolWeight> (367)
110.54608

>  <Cat> (367)
S4548

>  <Name> (367)
Aminoguanidine (hydrochloride)

>  <Synonyms> (367)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (367)
Others

>  <Form> (367)
hydrochloride

>  <CAS> (367)
1937-19-5

>  <URL> (367)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/03281910262D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C14H24Cl2N2O3

>  <MolWeight> (368)
339.25796

>  <Cat> (368)
S4543

>  <Name> (368)
Trimetazidine dihydrochloride

>  <Synonyms> (368)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (368)
Others

>  <Form> (368)
Dihydrochloride

>  <CAS> (368)
13171-25-0

>  <URL> (368)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/03281910262D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
 32 39  1  0  0  0  0
 28 30  1  0  0  0  0
 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C36H42ClN3O6

>  <MolWeight> (369)
648.18818

>  <Cat> (369)
S4597

>  <Name> (369)
Lercanidipine (hydrochloride)

>  <Synonyms> (369)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (369)
Calcium Channel

>  <Form> (369)
hydrochloride

>  <CAS> (369)
132866-11-6

>  <URL> (369)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/03281910262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C9H10ClNO2

>  <MolWeight> (370)
199.6342

>  <Cat> (370)
S4586

>  <Name> (370)
4-Chloro-DL-phenylalanine

>  <Synonyms> (370)
Fenclonine, PCPA, CP-10188

>  <Target> (370)
Hydroxylase

>  <Form> (370)
Free Base

>  <CAS> (370)
7424-00-2

>  <URL> (370)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4580 Hydroquinone.cdx
csChFnd80/03281910262D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2042    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C6H6O2

>  <MolWeight> (371)
110.11064

>  <Cat> (371)
S4580

>  <Name> (371)
Hydroquinone

>  <Synonyms> (371)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (371)
ROS

>  <Form> (371)
Free Base

>  <CAS> (371)
123-31-9

>  <URL> (371)
http://www.selleckchem.com/products/hydroquinone.html

$$$$

csChFnd80/03281910262D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C20H28Cl3N3O3

>  <MolWeight> (372)
464.81362

>  <Cat> (372)
S4589

>  <Name> (372)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (372)
N/A

>  <Target> (372)
Transferase,Histone

>  <Form> (372)
dihydrochloride dihydrate

>  <CAS> (372)
6398-98-7

>  <URL> (372)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/03281910262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C8H7ClN2O2S

>  <MolWeight> (373)
230.67138

>  <Cat> (373)
S4630

>  <Name> (373)
Diazoxide

>  <Synonyms> (373)
Sch-6783, SRG-95213, Proglycem

>  <Target> (373)
Potassium Channel

>  <Form> (373)
Free Base

>  <CAS> (373)
364-98-7

>  <URL> (373)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/03281910262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    5.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    9.8597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    8.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    3.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    5.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3659    2.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    3.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  1  7  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  2 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C17H20ClNO6S

>  <MolWeight> (374)
401.8618

>  <Cat> (374)
S4618

>  <Name> (374)
Fenoldopam (mesylate)

>  <Synonyms> (374)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (374)
Dopamine Receptor

>  <Form> (374)
mesylate

>  <CAS> (374)
67227-57-0

>  <URL> (374)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/03281910262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 21 23  1  0  0  0  0
 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C17H14BrN3O2S

>  <MolWeight> (375)
404.28096

>  <Cat> (375)
S4640

>  <Name> (375)
Lesinurad

>  <Synonyms> (375)
RDEA 594, RDEA-594, RDEA594

>  <Target> (375)
Others

>  <Form> (375)
Free Base

>  <CAS> (375)
878672-00-5

>  <URL> (375)
http://www.selleckchem.com/products/lesinurad.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/03281910262D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    2.3459    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1312    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C21H22ClNR

>  <MolWeight> (376)
323.85908

>  <Cat> (376)
S4635

>  <Name> (376)
Cyproheptadine hydrochloride

>  <Synonyms> (376)
Periactin hydrochloride, Peritol

>  <Target> (376)
5-HT Receptor

>  <Form> (376)
Hydrochloride Sesquihydrate

>  <CAS> (376)
41354-29-4

>  <URL> (376)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/03281910262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (377)
377

>  <Formula> (377)
C13H8F2O3

>  <MolWeight> (377)
250.1976264

>  <Cat> (377)
S4609

>  <Name> (377)
Diflunisal

>  <Synonyms> (377)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (377)
COX

>  <Form> (377)
Free Base

>  <CAS> (377)
22494-42-4

>  <URL> (377)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/03281910262D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (378)
378

>  <Formula> (378)
C20H37NaO7S

>  <MolWeight> (378)
444.55835

>  <Cat> (378)
S4588

>  <Name> (378)
Docusate Sodium

>  <Synonyms> (378)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (378)
Opioid Receptor

>  <Form> (378)
sodium salt

>  <CAS> (378)
577-11-7

>  <URL> (378)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/03281910262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3107    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0877    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    4.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6407    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    2.8159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    5.3260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3266    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6740    1.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6847    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2389    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3042    8.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    7.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    9.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3266    2.1293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
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  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
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  8 12  1  0  0  0  0
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 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
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 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C24H34O5

>  <MolWeight> (379)
402.52376

>  <Cat> (379)
S4562

>  <Name> (379)
Dehydrocholic acid

>  <Synonyms> (379)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (379)
Others

>  <Form> (379)
Free Base

>  <CAS> (379)
81-23-2

>  <URL> (379)
http://www.selleckchem.com/products/dehydrocholic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/03281910262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C19H26ClN5O4

>  <MolWeight> (380)
423.89384

>  <Cat> (380)
S4679

>  <Name> (380)
Terazosin HCl 

>  <Synonyms> (380)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (380)
Adrenergic Receptor

>  <Form> (380)
hydrochloride

>  <CAS> (380)
63074-08-8

>  <URL> (380)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/03281910262D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    6.9153    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
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 13 16  1  0  0  0  0
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 20 13  1  0  0  0  0
 18 21  1  0  0  0  0
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 10 23  1  0  0  0  0
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 30 31  2  0  0  0  0
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 32 26  1  0  0  0  0
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 30 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 24 23  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C23H34N6O7S2

>  <MolWeight> (381)
570.68206

>  <Cat> (381)
S4683

>  <Name> (381)
Sildenafil Mesylate

>  <Synonyms> (381)
N/A

>  <Target> (381)
PDE

>  <Form> (381)
Mesylate

>  <CAS> (381)
1308285-21-3

>  <URL> (381)
http://www.selleckchem.com/products/sildenafil-mesylate.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/03281910262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    5.4101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0645    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    2.8013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
 10  1  1  0  0  0  0
 16  1  1  0  0  0  0
  2 10  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3  7  2  0  0  0  0
 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
 11  8  1  0  0  0  0
 19  8  2  0  0  0  0
 18  9  2  0  0  0  0
 22  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 23 17  1  0  0  0  0
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 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C20H21ClFNO3S

>  <MolWeight> (382)
409.9020432

>  <Cat> (382)
S4637

>  <Name> (382)
Prasugrel Hydrochloride

>  <Synonyms> (382)
Prasugrel HCl, LY 640315

>  <Target> (382)
P2 Receptor

>  <Form> (382)
hydrochloride

>  <CAS> (382)
389574-19-0

>  <URL> (382)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/03281910262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (383)
383

>  <Formula> (383)
C22H30N6ORS

>  <MolWeight> (383)
426.5782

>  <Cat> (383)
S4636

>  <Name> (383)
Teneligliptin hydrobromide

>  <Synonyms> (383)
Teneligliptin hydrobromide anhydrous

>  <Target> (383)
DPP-4

>  <Form> (383)
hydrobromide

>  <CAS> (383)
906093-29-6

>  <URL> (383)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
S4711 Esculetin.cdx
csChFnd80/03281910262D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C9H6O4

>  <MolWeight> (384)
178.14154

>  <Cat> (384)
S4711

>  <Name> (384)
Esculetin

>  <Synonyms> (384)
Cichorigenin|Aesculetin

>  <Target> (384)
Others

>  <Form> (384)
Free Base

>  <CAS> (384)
305-01-1

>  <URL> (384)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4717 Isatin.cdx
csChFnd80/03281910262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C8H5NO2

>  <MolWeight> (385)
147.1308

>  <Cat> (385)
S4717

>  <Name> (385)
Isatin

>  <Synonyms> (385)
2,3-Indolinedione

>  <Target> (385)
MAO

>  <Form> (385)
Free Base

>  <CAS> (385)
91-56-5

>  <URL> (385)
http://www.selleckchem.com/products/isatin.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/03281910262D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C18H37NO2

>  <MolWeight> (386)
299.49188

>  <Cat> (386)
S4708

>  <Name> (386)
Palmitoylethanolamide

>  <Synonyms> (386)
Palmidrol|N-palmitoylethanolamine

>  <Target> (386)
PPAR

>  <Form> (386)
Free Base

>  <CAS> (386)
544-31-0

>  <URL> (386)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/03281910262D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C23H30O3

>  <MolWeight> (387)
354.4825

>  <Cat> (387)
S4699

>  <Name> (387)
Etretinate

>  <Synonyms> (387)
N/A

>  <Target> (387)
Retinoid Receptor

>  <Form> (387)
Free Base

>  <CAS> (387)
54350-48-0

>  <URL> (387)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/03281910262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C6H7NO2S

>  <MolWeight> (388)
157.19028

>  <Cat> (388)
S4725

>  <Name> (388)
Benzenesulfonamide

>  <Synonyms> (388)
N/A

>  <Target> (388)
Carbonic Anhydrase

>  <Form> (388)
Free Base

>  <CAS> (388)
36070

>  <URL> (388)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C6H12O5

>  <MolWeight> (389)
164.15648

>  <Cat> (389)
S4701

>  <Name> (389)
2-Deoxy-D-glucose

>  <Synonyms> (389)
2-deoxyglucose, NSC 15193

>  <Target> (389)
Others

>  <Form> (389)
Free Base

>  <CAS> (389)
154-17-6

>  <URL> (389)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/03281910262D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C20H28ClN3O6

>  <MolWeight> (390)
441.90582

>  <Cat> (390)
S2109

>  <Name> (390)
Imidapril HCl

>  <Synonyms> (390)
N/A

>  <Target> (390)
RAAS

>  <Form> (390)
Hydrochloride

>  <CAS> (390)
89396-94-1

>  <URL> (390)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/03281910262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C30H44O7

>  <MolWeight> (391)
516.66616

>  <Cat> (391)
S4753

>  <Name> (391)
Ganoderic acid A

>  <Synonyms> (391)
N/A

>  <Target> (391)
others

>  <Form> (391)
free base

>  <CAS> (391)
81907-62-2

>  <URL> (391)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
S3605 Borneol.cdx
csChFnd80/03281910262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C10H18O

>  <MolWeight> (392)
154.24932

>  <Cat> (392)
S3605

>  <Name> (392)
Borneol

>  <Synonyms> (392)
N/A

>  <Target> (392)
TRPM8

>  <Form> (392)
free base

>  <CAS> (392)
507-70-0

>  <URL> (392)
http://www.selleckchem.com/products/borneol.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/03281910262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C7H11ClN2O2S

>  <MolWeight> (393)
222.69244

>  <Cat> (393)
S3697

>  <Name> (393)
Mafenide hydrochloride

>  <Synonyms> (393)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (393)
carbonic anhydrase

>  <Form> (393)
hydrochloride

>  <CAS> (393)
138-37-4

>  <URL> (393)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/03281910262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (394)
394

>  <Formula> (394)
C9H10O5

>  <MolWeight> (394)
198.1727

>  <Cat> (394)
S3629

>  <Name> (394)
Syringic acid

>  <Synonyms> (394)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <CAS> (394)
530-57-4

>  <URL> (394)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/03281910262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C7H5NO4

>  <MolWeight> (395)
167.1189

>  <Cat> (395)
S3624

>  <Name> (395)
Quinolinic acid

>  <Synonyms> (395)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (395)
NMDAR

>  <Form> (395)
free base

>  <CAS> (395)
89-00-9

>  <URL> (395)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/03281910262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C9H6O3

>  <MolWeight> (396)
162.14214

>  <Cat> (396)
S3675

>  <Name> (396)
Umbelliferone

>  <Synonyms> (396)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (396)
Others

>  <Form> (396)
free base

>  <CAS> (396)
93-35-6

>  <URL> (396)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/03281910262D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (397)
397

>  <Formula> (397)
C3H5NO4

>  <MolWeight> (397)
119.0761

>  <Cat> (397)
S3652

>  <Name> (397)
3-Nitropropionic acid

>  <Synonyms> (397)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (397)
mitochondrial respiratory Complex II succin

>  <Form> (397)
free base

>  <CAS> (397)
504-88-1

>  <URL> (397)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/03281910262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126    2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    4.9443    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0828    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    5.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251    0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8594    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6108    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8341    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
 17 10  1  0  0  0  0
 21 10  2  0  0  0  0
 20 13  1  0  0  0  0
 25 14  1  0  0  0  0
 23 15  1  0  0  0  0
 18 22  1  0  0  0  0
 26 19  1  0  0  0  0
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 28 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (398)
398

>  <Formula> (398)
C20H25ClN2O5

>  <MolWeight> (398)
408.8759

>  <Cat> (398)
S3674

>  <Name> (398)
Levamlodipine

>  <Synonyms> (398)
S-amlodipine

>  <Target> (398)
calcium channel

>  <Form> (398)
free base

>  <CAS> (398)
103129-82-4

>  <URL> (398)
http://www.selleckchem.com/products/levamlodipine.html

$$$$
S3665 Trolox.cdx
csChFnd80/03281910262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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  7 10  1  0  0  0  0
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 10 14  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C14H18O4

>  <MolWeight> (399)
250.29032

>  <Cat> (399)
S3665

>  <Name> (399)
Trolox

>  <Synonyms> (399)
N/A

>  <Target> (399)
Vitamin

>  <Form> (399)
free base

>  <CAS> (399)
53188-07-1

>  <URL> (399)
http://www.selleckchem.com/products/trolox.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/03281910262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
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 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (400)
400

>  <Formula> (400)
C15H18ClN3O

>  <MolWeight> (400)
291.77592

>  <Cat> (400)
S3660

>  <Name> (400)
Uniconazole

>  <Synonyms> (400)
S 3307D, XE 1019D

>  <Target> (400)
cytochrome P450 707As

>  <Form> (400)
free base

>  <CAS> (400)
83657-22-1

>  <URL> (400)
http://www.selleckchem.com/products/uniconazole.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/03281910262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (401)
401

>  <Formula> (401)
C11H14ClN

>  <MolWeight> (401)
195.68856

>  <Cat> (401)
S3690

>  <Name> (401)
Pargyline hydrochloride

>  <Synonyms> (401)
Pargylamine hydrochloride

>  <Target> (401)
monoamine oxidase (MAO)-B

>  <Form> (401)
hydrochloride 

>  <CAS> (401)
306-07-0

>  <URL> (401)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/03281910262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (402)
402

>  <Formula> (402)
C4H6N4O

>  <MolWeight> (402)
126.11664

>  <Cat> (402)
S3688

>  <Name> (402)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (402)
DAHP

>  <Target> (402)
GTP cyclohydrolase I

>  <Form> (402)
free base

>  <CAS> (402)
20610

>  <URL> (402)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3726 Selexipag.cdx
csChFnd80/03281910262D

 35 37  0  0  0  0  0  0  0  0999 V2000
   15.7696    4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    4.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7750    2.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9793    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944    4.2650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4991    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8898    5.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4096    3.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    4.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    4.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    7.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8658    2.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0161    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
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 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 22 30  1  0  0  0  0
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (403)
403

>  <Formula> (403)
C26H32N4O4S

>  <MolWeight> (403)
496.62168

>  <Cat> (403)
S3726

>  <Name> (403)
Selexipag

>  <Synonyms> (403)
NS-304, ACT-293987

>  <Target> (403)
prostacyclin IP receptor

>  <Form> (403)
free base

>  <CAS> (403)
475086-01-2

>  <URL> (403)
http://www.selleckchem.com/products/selexipag.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/03281910262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    6.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    5.5706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 10  1  0  0  0  0
  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (404)
404

>  <Formula> (404)
C9H12Cl2N4O2

>  <MolWeight> (404)
279.12318

>  <Cat> (404)
S3731

>  <Name> (404)
Tipiracil hydrochloride

>  <Synonyms> (404)
MA-1 hydrochloride

>  <Target> (404)
thymidine phosphorylase

>  <Form> (404)
hydrochloride

>  <CAS> (404)
183204-72-0

>  <URL> (404)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/03281910262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.8448    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.8169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
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  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (405)
405

>  <Formula> (405)
C9H14N2O4S

>  <MolWeight> (405)
246.28346

>  <Cat> (405)
S3647

>  <Name> (405)
Mafenide Acetate

>  <Synonyms> (405)
N/A

>  <Target> (405)
carbonic anhydrase

>  <Form> (405)
acetate

>  <CAS> (405)
13009-99-9

>  <URL> (405)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/03281910262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (406)
406

>  <Formula> (406)
C12H11N5O

>  <MolWeight> (406)
241.24864

>  <Cat> (406)
S3658

>  <Name> (406)
O6-Benzylguanine

>  <Synonyms> (406)
O6-BG

>  <Target> (406)
O6-alkylguanine DNA alkyltransferase

>  <Form> (406)
free base

>  <CAS> (406)
19916-73-5

>  <URL> (406)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/03281910262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (407)
407

>  <Formula> (407)
C15H14N4O2S

>  <MolWeight> (407)
314.36226

>  <Cat> (407)
S3673

>  <Name> (407)
Sulfaphenazole

>  <Synonyms> (407)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (407)
CYP2C9

>  <Form> (407)
free base

>  <CAS> (407)
526-08-9

>  <URL> (407)
http://www.selleckchem.com/products/sulfaphenazole.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/03281910262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
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 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
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  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C24H40O5

>  <MolWeight> (408)
408.5714

>  <Cat> (408)
S3742

>  <Name> (408)
Cholic acid

>  <Synonyms> (408)
N/A

>  <Target> (408)
Others

>  <Form> (408)
free base

>  <CAS> (408)
81-25-4

>  <URL> (408)
http://www.selleckchem.com/products/cholic-acid.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/03281910262D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C22H24O4S

>  <MolWeight> (409)
384.48856

>  <Cat> (409)
S3720

>  <Name> (409)
Elafibranor

>  <Synonyms> (409)
GFT505

>  <Target> (409)
PPAR¦Á,PPAR¦Ä

>  <Form> (409)
free base

>  <CAS> (409)
923978-27-2

>  <URL> (409)
http://www.selleckchem.com/products/elafibranor.html

$$$$
Colchicine.cdx
csChFnd80/03281910262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C22H25NO6

>  <MolWeight> (410)
399.437

>  <Cat> (410)
S2284

>  <Name> (410)
Colchicine

>  <Synonyms> (410)
Colchineos, Colchisol, Colcin

>  <Target> (410)
Microtubule Associated inhibitor 

>  <Form> (410)
free base

>  <CAS> (410)
64-86-8

>  <URL> (410)
http://www.selleckchem.com/products/colchicine.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/03281910262D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C26H45NO6S

>  <MolWeight> (411)
499.7036

>  <Cat> (411)
S3654

>  <Name> (411)
Tauroursodeoxycholic Acid

>  <Synonyms> (411)
N/A

>  <Target> (411)
Others

>  <Form> (411)
free base

>  <CAS> (411)
14605-22-2

>  <URL> (411)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/03281910262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C18H22O4

>  <MolWeight> (412)
302.36488

>  <Cat> (412)
S3984

>  <Name> (412)
Nordihydroguaiaretic acid

>  <Synonyms> (412)
N/A

>  <Target> (412)
lipoxygenase

>  <Form> (412)
free base

>  <CAS> (412)
500-38-9

>  <URL> (412)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/03281910262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (413)
413

>  <Formula> (413)
C10H18O

>  <MolWeight> (413)
154.24932

>  <Cat> (413)
S3959

>  <Name> (413)
(+)-Borneol

>  <Synonyms> (413)
N/A

>  <Target> (413)
Others

>  <Form> (413)
free base

>  <CAS> (413)
464-43-7

>  <URL> (413)
http://www.selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C6H13NO4

>  <MolWeight> (414)
163.17172

>  <Cat> (414)
S3839

>  <Name> (414)
1-Deoxynojirimycin

>  <Synonyms> (414)
duvoglustat, moranolin

>  <Target> (414)
¦Á-glucosidase

>  <Form> (414)
free base

>  <CAS> (414)
19130-96-2

>  <URL> (414)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3825 Glycitin.cdx
csChFnd80/03281910262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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 18 14  1  6  0  0  0
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C22H22O10

>  <MolWeight> (415)
446.40408

>  <Cat> (415)
S3825

>  <Name> (415)
Glycitin

>  <Synonyms> (415)
Glycitein-7-¦Â-O-glucoside

>  <Target> (415)
Others

>  <Form> (415)
free base

>  <CAS> (415)
40246-10-4

>  <URL> (415)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/03281910262D

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 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C30H18O10

>  <MolWeight> (416)
538.45792

>  <Cat> (416)
S3833

>  <Name> (416)
Amentoflavone

>  <Synonyms> (416)
Didemethyl Ginkgetin

>  <Target> (416)
Others

>  <Form> (416)
free base

>  <CAS> (416)
1617-53-4

>  <URL> (416)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/03281910262D

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    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C40H52O4

>  <MolWeight> (417)
596.83848

>  <Cat> (417)
S3834

>  <Name> (417)
Astaxanthin

>  <Synonyms> (417)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
472-61-7

>  <URL> (417)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/03281910262D

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    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C17H26O10

>  <MolWeight> (418)
390.38234

>  <Cat> (418)
S3835

>  <Name> (418)
Loganin

>  <Synonyms> (418)
Loganoside

>  <Target> (418)
AChE,BACE1,BChE

>  <Form> (418)
free base

>  <CAS> (418)
18524-94-2

>  <URL> (418)
http://www.selleckchem.com/products/loganin.html

$$$$
S3968 Histamine.cdx
csChFnd80/03281910262D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C5H9N3

>  <MolWeight> (419)
111.14506

>  <Cat> (419)
S3968

>  <Name> (419)
Histamine

>  <Synonyms> (419)
N/A

>  <Target> (419)
Histamine receptor

>  <Form> (419)
free base

>  <CAS> (419)
51-45-6

>  <URL> (419)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/03281910262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C19H17NaO6S

>  <MolWeight> (420)
396.38945

>  <Cat> (420)
S3766

>  <Name> (420)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (420)
N/A

>  <Target> (420)
CYP3A4

>  <Form> (420)
sodium salt

>  <CAS> (420)
69659-80-9

>  <URL> (420)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/03281910262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C19H24ClNO4

>  <MolWeight> (421)
365.85116

>  <Cat> (421)
S3758

>  <Name> (421)
Sinomenine hydrochloride

>  <Synonyms> (421)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (421)
Immunology & Inflammation

>  <Form> (421)
hydrochloride

>  <CAS> (421)
6080-33-7

>  <URL> (421)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/03281910262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C10H10O4

>  <MolWeight> (422)
194.184

>  <Cat> (422)
S3764

>  <Name> (422)
Isoferulic Acid

>  <Synonyms> (422)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (422)
Others

>  <Form> (422)
free base

>  <CAS> (422)
537-73-5

>  <URL> (422)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/03281910262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C16H20O9

>  <MolWeight> (423)
356.3246

>  <Cat> (423)
S3777

>  <Name> (423)
Gentiopicroside

>  <Synonyms> (423)
Gentiopicrin

>  <Target> (423)
CYP2A6,CYP2E1

>  <Form> (423)
free base

>  <CAS> (423)
20831-76-9

>  <URL> (423)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3782 Neomangiferin.cdx
csChFnd80/03281910262D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4727    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675    2.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8297    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    4.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    2.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3233    4.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8532    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8279    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4287    8.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    8.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 15  9  1  1  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 29 25  1  1  0  0  0
 26 30  1  6  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
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 35 39  1  1  0  0  0
 35 37  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C25H28O16

>  <MolWeight> (424)
584.48022

>  <Cat> (424)
S3782

>  <Name> (424)
Neomangiferin

>  <Synonyms> (424)
Mangiferin 7-glucoside

>  <Target> (424)
Others

>  <Form> (424)
free base

>  <CAS> (424)
64809-67-2

>  <URL> (424)
http://www.selleckchem.com/products/neomangiferin.html

$$$$
S3786 Glabridin.cdx
csChFnd80/03281910262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C20H20O4

>  <MolWeight> (425)
324.3704

>  <Cat> (425)
S3786

>  <Name> (425)
Glabridin

>  <Synonyms> (425)
Q-100692, KB-289522, LS-176045

>  <Target> (425)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (425)
free base

>  <CAS> (425)
59870-68-7

>  <URL> (425)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/03281910262D

 48 51  0  0  0  0  0  0  0  0999 V2000
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    4.8636   11.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2581    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726   12.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   10.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231   12.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4960   12.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6163    1.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0726   14.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4232    2.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2013    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   12.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5526   10.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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 13  8  1  1  0  0  0
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 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
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 20 29  1  6  0  0  0
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 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
 33 42  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C32H46O16

>  <MolWeight> (426)
686.69804

>  <Cat> (426)
S3780

>  <Name> (426)
Secoisolariciresinol diglucoside

>  <Synonyms> (426)
N/A

>  <Target> (426)
Others

>  <Form> (426)
free base

>  <CAS> (426)
148244-82-0

>  <URL> (426)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/03281910262D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5178    7.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177    7.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9605    6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C27H39NO2

>  <MolWeight> (427)
409.60406

>  <Cat> (427)
S3911

>  <Name> (427)
Veratramine

>  <Synonyms> (427)
NSC 17821, NSC 23880

>  <Target> (427)
Sodium Channel

>  <Form> (427)
free base

>  <CAS> (427)
60-70-8

>  <URL> (427)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/03281910262D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (428)
428

>  <Formula> (428)
C3H6N2O2

>  <MolWeight> (428)
102.09194

>  <Cat> (428)
S3945

>  <Name> (428)
L-Cycloserine

>  <Synonyms> (428)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (428)
3-ketodihydrosphingosine synthetase

>  <Form> (428)
free base

>  <CAS> (428)
339-72-0

>  <URL> (428)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/03281910262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C16H23NO6

>  <MolWeight> (429)
325.35692

>  <Cat> (429)
S3812

>  <Name> (429)
Monocrotaline

>  <Synonyms> (429)
Crotaline

>  <Target> (429)
Others

>  <Form> (429)
free base

>  <CAS> (429)
315-22-0

>  <URL> (429)
http://www.selleckchem.com/products/monocrotaline.html

$$$$
S3890 Leonurine.cdx
csChFnd80/03281910262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C14H21N3O5

>  <MolWeight> (430)
311.33364

>  <Cat> (430)
S3890

>  <Name> (430)
Leonurine

>  <Synonyms> (430)
N/A

>  <Target> (430)
Others

>  <Form> (430)
free base

>  <CAS> (430)
24697-74-3

>  <URL> (430)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/03281910262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (431)
431

>  <Formula> (431)
C18H16O7

>  <MolWeight> (431)
344.31544

>  <Cat> (431)
S3877

>  <Name> (431)
Lysionotin

>  <Synonyms> (431)
N/A

>  <Target> (431)
Immunology & Inflammation related

>  <Form> (431)
free base

>  <CAS> (431)
152743-19-6

>  <URL> (431)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/03281910262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C21H22O4

>  <MolWeight> (432)
338.39698

>  <Cat> (432)
S3878

>  <Name> (432)
Bavachinin

>  <Synonyms> (432)
7-O-Methylbavachin

>  <Target> (432)
PPAR

>  <Form> (432)
free base

>  <CAS> (432)
19879-30-2

>  <URL> (432)
http://www.selleckchem.com/products/bavachinin.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/03281910262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C7H8ClNO2

>  <MolWeight> (433)
173.59692

>  <Cat> (433)
S3802

>  <Name> (433)
Trigonelline Hydrochloride

>  <Synonyms> (433)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (433)
Others

>  <Form> (433)
chloride

>  <CAS> (433)
6138-41-6

>  <URL> (433)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/03281910262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C19H18O11

>  <MolWeight> (434)
422.33962

>  <Cat> (434)
S3808

>  <Name> (434)
Mangiferin

>  <Synonyms> (434)
Alpizarin, Chinomin, Hedysarid

>  <Target> (434)
Others

>  <Form> (434)
free base

>  <CAS> (434)
4773-96-0

>  <URL> (434)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/03281910262D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C16H32O2

>  <MolWeight> (435)
256.42408

>  <Cat> (435)
S3794

>  <Name> (435)
Palmitic acid

>  <Synonyms> (435)
hexadecanoic acid, Cetylic acid

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <CAS> (435)
21096

>  <URL> (435)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/03281910262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4764    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6873    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0546    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    4.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 12  1  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3 10  1  1  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4 15  1  6  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
 11  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
 13 24  1  1  0  0  0
 21 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C16H22O10

>  <MolWeight> (436)
374.33988

>  <Cat> (436)
S3927

>  <Name> (436)
Swertiamarin

>  <Synonyms> (436)
Swertiamarin

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
17388-39-5

>  <URL> (436)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/03281910262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.2893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    8.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    9.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   10.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   11.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644   12.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694   10.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832   13.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901   10.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   12.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   14.5872    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    3.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    7.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C24H26BrN3O3

>  <MolWeight> (437)
484.38554

>  <Cat> (437)
S4797

>  <Name> (437)
Nicergoline

>  <Synonyms> (437)
N/A

>  <Target> (437)
Androgen Receptor

>  <Form> (437)
free base

>  <CAS> (437)
27848-84-6

>  <URL> (437)
http://www.selleckchem.com/products/nicergoline.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/03281910262D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (438)
438

>  <Formula> (438)
C54H92O23

>  <MolWeight> (438)
1109.29448

>  <Cat> (438)
S3924

>  <Name> (438)
Ginsenoside Rb1

>  <Synonyms> (438)
Gypenoside ¢ó

>  <Target> (438)
Others

>  <Form> (438)
free base

>  <CAS> (438)
41753-43-9

>  <URL> (438)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3868 Harmine.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (439)
439

>  <Formula> (439)
C13H12N2O

>  <MolWeight> (439)
212.24718

>  <Cat> (439)
S3868

>  <Name> (439)
Harmine

>  <Synonyms> (439)
telepathine

>  <Target> (439)
PPAR¦Ã,MAO-A

>  <Form> (439)
free base

>  <CAS> (439)
442-51-3

>  <URL> (439)
http://www.selleckchem.com/products/harmine.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (440)
440

>  <Formula> (440)
C6H12O6

>  <MolWeight> (440)
180.15588

>  <Cat> (440)
S3849

>  <Name> (440)
D-Galactose

>  <Synonyms> (440)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (440)
Others

>  <Form> (440)
free base

>  <CAS> (440)
59-23-4

>  <URL> (440)
http://www.selleckchem.com/products/d-galactose.html

$$$$
S3856 Allantoin.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (441)
441

>  <Formula> (441)
C4H6N4O3

>  <MolWeight> (441)
158.11544

>  <Cat> (441)
S3856

>  <Name> (441)
Allantoin

>  <Synonyms> (441)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (441)
Others

>  <Form> (441)
free base

>  <CAS> (441)
97-59-6

>  <URL> (441)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/03281910262D

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    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C20H30O3

>  <MolWeight> (442)
318.4504

>  <Cat> (442)
S3905

>  <Name> (442)
Iso-Steviol

>  <Synonyms> (442)
N/A

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
27975-19-5

>  <URL> (442)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/03281910262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C11H12N2O3

>  <MolWeight> (443)
220.22458

>  <Cat> (443)
S4769

>  <Name> (443)
L-5-Hydroxytryptophan

>  <Synonyms> (443)
L-oxitriptan

>  <Target> (443)
Others

>  <Form> (443)
free base

>  <CAS> (443)
895096

>  <URL> (443)
http://www.selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S3967 Flavone.cdx
csChFnd80/03281910262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C15H10O2

>  <MolWeight> (444)
222.2387

>  <Cat> (444)
S3967

>  <Name> (444)
Flavone

>  <Synonyms> (444)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <CAS> (444)
525-82-6

>  <URL> (444)
http://www.selleckchem.com/products/flavone.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/03281910262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C10H18O

>  <MolWeight> (445)
154.24932

>  <Cat> (445)
S3977

>  <Name> (445)
(-)-Borneol

>  <Synonyms> (445)
L-Borneol

>  <Target> (445)
Others

>  <Form> (445)
free base

>  <CAS> (445)
464-45-9

>  <URL> (445)
http://www.selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/03281910262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (446)
446

>  <Formula> (446)
C8H11NO3

>  <MolWeight> (446)
169.17784

>  <Cat> (446)
S3980

>  <Name> (446)
Pyridoxine

>  <Synonyms> (446)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (446)
Others

>  <Form> (446)
free base

>  <CAS> (446)
65-23-6

>  <URL> (446)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/03281910262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C8H14O2S2

>  <MolWeight> (447)
206.32556

>  <Cat> (447)
S3998

>  <Name> (447)
(+)-¦Á-Lipoic acid

>  <Synonyms> (447)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (447)
Others

>  <Form> (447)
free base

>  <CAS> (447)
1200-22-2

>  <URL> (447)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/03281910262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C14H22N2O3

>  <MolWeight> (448)
266.33608

>  <Cat> (448)
S4817

>  <Name> (448)
Atenolol

>  <Synonyms> (448)
Tenormin, Normiten, Blokium

>  <Target> (448)
¦Â1 receptor,¦Â2 receptor

>  <Form> (448)
free base

>  <CAS> (448)
29122-68-7

>  <URL> (448)
http://www.selleckchem.com/products/atenolol.html

$$$$
S3074 Chlortalidone.cdx
csChFnd80/03281910262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.7581    3.5690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4630    3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    2.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    4.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    3.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    6.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939    3.5842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.3907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8064    2.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    2.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2992    4.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C14H11ClN2O4S

>  <MolWeight> (449)
338.76614

>  <Cat> (449)
S3074

>  <Name> (449)
Chlorthalidone

>  <Synonyms> (449)
Chlortalidone

>  <Target> (449)
Others

>  <Form> (449)
free base

>  <CAS> (449)
77-36-1

>  <URL> (449)
http://selleckchem.com/products/chlorthalidone-chlortalidone.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/03281910262D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C2H5NO3R

>  <MolWeight> (450)
91.066

>  <Cat> (450)
S4989

>  <Name> (450)
AOA hemihydrochloride

>  <Synonyms> (450)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (450)
Transferase

>  <Form> (450)
hemihydrochloride

>  <CAS> (450)
2921-14-4

>  <URL> (450)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/03281910262D

 93100  0  0  0  0  0  0  0  0999 V2000
    4.5613   14.4527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5613   13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6915   15.5552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8965   14.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   12.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   12.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   16.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   14.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   16.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   16.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   14.2301    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    4.6321   10.8926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275   11.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   11.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   18.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   15.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   17.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   13.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    9.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    9.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   12.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899   10.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   18.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   15.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   17.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2632   16.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169   18.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    8.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   13.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9583    9.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   19.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4463   17.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5768   15.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5678   10.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6487   20.4704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   20.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5184   16.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5084   18.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   18.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825   15.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    6.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    8.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6196   11.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7297    9.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2566    7.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4010   18.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    3.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6119    7.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0860    3.4085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2389    2.1035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5525    3.4490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.0823    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1846    3.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4779    0.3743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3289    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5198    4.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6019    3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7724    5.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C63H91CoN13O14P

>  <MolWeight> (451)
1344.382301

>  <Cat> (451)
S4994

>  <Name> (451)
Methylcobalamin

>  <Synonyms> (451)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (451)
Vitamin

>  <Form> (451)
inner salt

>  <CAS> (451)
13422-55-4

>  <URL> (451)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/03281910262D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C14H18N2O

>  <MolWeight> (452)
230.30552

>  <Cat> (452)
S4837

>  <Name> (452)
Ibudilast

>  <Synonyms> (452)
KC-404, AV411, MN166

>  <Target> (452)
PDE

>  <Form> (452)
free base

>  <CAS> (452)
50847-11-5

>  <URL> (452)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/03281910262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C9H13N3O

>  <MolWeight> (453)
179.21902

>  <Cat> (453)
S4856

>  <Name> (453)
Iproniazid

>  <Synonyms> (453)
Marsilid, Iprazid

>  <Target> (453)
MAO

>  <Form> (453)
free base

>  <CAS> (453)
54-92-2

>  <URL> (453)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4868 Xanthinol Nicotinate.cdx
csChFnd80/03281910262D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6398    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    3.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    5.5709    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1233    6.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    4.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    7.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317    8.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1826    9.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   10.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    1.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7655    3.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C19H26N6O6

>  <MolWeight> (454)
434.44634

>  <Cat> (454)
S4868

>  <Name> (454)
Xanthinol Nicotinate

>  <Synonyms> (454)
Complamin, Angioamin

>  <Target> (454)
Others

>  <CAS> (454)
437-74-1

>  <URL> (454)
http://selleckchem.com/products/xanthinol-nicotinate.html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/03281910262D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C3H8ClNO2S

>  <MolWeight> (455)
157.61912

>  <Cat> (455)
S4815

>  <Name> (455)
L-Cysteine HCl

>  <Synonyms> (455)
N/A

>  <Target> (455)
Others

>  <Form> (455)
hydrochloride 

>  <CAS> (455)
52-89-1

>  <URL> (455)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4819 Saccharin.cdx
csChFnd80/03281910262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C7H5NO3S

>  <MolWeight> (456)
183.1845

>  <Cat> (456)
S4819

>  <Name> (456)
Saccharin

>  <Synonyms> (456)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (456)
Others

>  <Form> (456)
free base

>  <CAS> (456)
29769

>  <URL> (456)
http://selleckchem.com/products/saccharin.html

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/03281910262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.7097    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.8001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052    1.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    4.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C8H12NO7P

>  <MolWeight> (457)
265.157141

>  <Cat> (457)
S4871

>  <Name> (457)
Pyridoxal 5-phosphate monohydrate

>  <Synonyms> (457)
N/A

>  <Target> (457)
Vitamin

>  <Form> (457)
hydrate 

>  <CAS> (457)
 41468-25-1

>  <URL> (457)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

$$$$
S4938 Cedrol.cdx
csChFnd80/03281910262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C15H26O

>  <MolWeight> (458)
222.36634

>  <Cat> (458)
S4938

>  <Name> (458)
Cedrol

>  <Synonyms> (458)
N/A

>  <Target> (458)
P450 (e.g. CYP17)

>  <Form> (458)
free base

>  <CAS> (458)
77-53-2

>  <URL> (458)
http://selleckchem.com/products/cedrol.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/03281910262D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7115    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    5.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    6.4224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1330    6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    6.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    4.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7687    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    7.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
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M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C27H31N7OS

>  <MolWeight> (459)
501.64634

>  <Cat> (459)
S4975

>  <Name> (459)
Fimasartan

>  <Synonyms> (459)
Kanarb

>  <Target> (459)
RAAS

>  <Form> (459)
free base

>  <CAS> (459)
247257-48-3

>  <URL> (459)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/03281910262D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C34H38N3O7P

>  <MolWeight> (460)
631.655181

>  <Cat> (460)
S4977

>  <Name> (460)
Efonidipine

>  <Synonyms> (460)
NZ-105

>  <Target> (460)
Calcium Channel

>  <Form> (460)
free base

>  <CAS> (460)
111011-63-3

>  <URL> (460)
http://selleckchem.com/products/efonidipine.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/03281910262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C9H10O4

>  <MolWeight> (461)
182.1733

>  <Cat> (461)
S3969

>  <Name> (461)
Veratric acid

>  <Synonyms> (461)
3,4-Dimethoxybenzoic acid

>  <Target> (461)
Immunology & Inflammation related

>  <Form> (461)
free base

>  <CAS> (461)
34152

>  <URL> (461)
http://selleckchem.com/products/veratric-acid.html

$$$$
Isotretinoin.cdx
csChFnd80/03281910262D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C20H28O2

>  <MolWeight> (462)
300.43512

>  <Cat> (462)
S1379 

>  <Name> (462)
Isotretinoin 

>  <Synonyms> (462)
13-cis retinoic acid

>  <Target> (462)
hydroxylase

>  <Form> (462)
free base

>  <CAS> (462)
4759-48-2

>  <URL> (462)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/03281910262D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8909    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1571    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7902    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
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M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C29H36O15

>  <MolWeight> (463)
624.58714

>  <Cat> (463)
S2323

>  <Name> (463)
Methyl-Hesperidin

>  <Form> (463)
free base

>  <CAS> (463)
 11013-97-1

$$$$
L-NAME HCl.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C7H16ClN5O4

>  <MolWeight> (464)
269.68604

>  <Cat> (464)
S2877

>  <Name> (464)
L-NAME HCl

>  <Synonyms> (464)
N/A

>  <Target> (464)
NOS

>  <Form> (464)
Hydrochloride

>  <CAS> (464)
51298-62-5

>  <URL> (464)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Mozavaptan.cdx
csChFnd80/03281910262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4019    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    8.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (465)
465

>  <Formula> (465)
C27H29N3O2

>  <MolWeight> (465)
427.53806

>  <Cat> (465)
S2920

>  <Name> (465)
Mozavaptan

>  <Synonyms> (465)
N/A

>  <Target> (465)
Others

>  <Form> (465)
Free Base

>  <CAS> (465)
137975-06-5

>  <URL> (465)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/03281910262D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C21H31N3O5

>  <MolWeight> (466)
405.48794

>  <Cat> (466)
S2076

>  <Name> (466)
Lisinopril (Zestril)

>  <Synonyms> (466)
Prinivil

>  <Target> (466)
RAAS

>  <Form> (466)
Free Base

>  <CAS> (466)
83915-83-7

>  <URL> (466)
http://www.selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C30H45NNaO7P

>  <MolWeight> (467)
585.644331

>  <Cat> (467)
S2095

>  <Name> (467)
Fosinopril sodium (Monopril)

>  <Synonyms> (467)
N/A

>  <Target> (467)
RAAS

>  <Form> (467)
Sodium Salt

>  <CAS> (467)
88889-14-9

>  <URL> (467)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Dichlorphenamide.cdx
csChFnd80/03281910262D

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    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C6H6Cl2N2O4S2

>  <MolWeight> (468)
305.15884

>  <Cat> (468)
S2177

>  <Name> (468)
Dichlorphenamide (Diclofenamide)

>  <Synonyms> (468)
Diclofenamide

>  <Target> (468)
Others

>  <Form> (468)
Free Base

>  <CAS> (468)
120-97-8

>  <URL> (468)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
Inulin.cdx
csChFnd80/03281910262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7929    8.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4929    9.9479    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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A   24
?n?
M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C12H22O11R

>  <MolWeight> (469)
342.29648

>  <Cat> (469)
S2609

>  <Name> (469)
Inulin

>  <Synonyms> (469)
N/A

>  <Target> (469)
Others

>  <Form> (469)
Free Base

>  <CAS> (469)
9005-80-5

>  <URL> (469)
http://www.selleckchem.com/products/inulin.html

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C25H26Cl3N7O

>  <MolWeight> (470)
546.87924

>  <Cat> (470)
S8012

>  <Name> (470)
CP-945598 HCl

>  <Synonyms> (470)
N/A

>  <Target> (470)
Cannabinoid Receptor

>  <Form> (470)
Hydrochloride

>  <CAS> (470)
686347-12-6

>  <URL> (470)
http://www.selleckchem.com/products/cp-945598-hcl.html

$$$$
GW 9508.cdx
csChFnd80/03281910262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (471)
471

>  <Formula> (471)
C22H21NO3

>  <MolWeight> (471)
347.40704

>  <Cat> (471)
S8014

>  <Name> (471)
GW9508

>  <Synonyms> (471)
N/A

>  <Target> (471)
GPR

>  <Form> (471)
Free Base

>  <CAS> (471)
885101-89-3

>  <URL> (471)
http://www.selleckchem.com/products/gw9508.html

$$$$
GW 0742.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (472)
472

>  <Formula> (472)
C21H17F4NO3S2

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>  <Cat> (472)
S8020

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GW0742

>  <Synonyms> (472)
N/A

>  <Target> (472)
PPAR

>  <Form> (472)
Free Base

>  <CAS> (472)
317318-84-6

>  <URL> (472)
http://www.selleckchem.com/products/gw0742.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (473)
473

>  <Formula> (473)
C25H32N4O7S

>  <MolWeight> (473)
532.60918

>  <Cat> (473)
S7049

>  <Name> (473)
Oprozomib (ONX 0912)

>  <Synonyms> (473)
N/A

>  <Target> (473)
Proteasome

>  <Form> (473)
Free Base

>  <CAS> (473)
935888-69-0

>  <URL> (473)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/03281910262D

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>  <Mol_ID> (474)
474

>  <Formula> (474)
C23H27ClO7

>  <MolWeight> (474)
450.90928

>  <Cat> (474)
S8022

>  <Name> (474)
Empagliflozin (BI10773)

>  <Synonyms> (474)
N/A

>  <Target> (474)
SGLT

>  <Form> (474)
Free Base

>  <CAS> (474)
864070-44-0

>  <URL> (474)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
WY 14643.cdx
csChFnd80/03281910262D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (475)
475

>  <Formula> (475)
C14H14ClN3O2S

>  <MolWeight> (475)
323.79786

>  <Cat> (475)
S8029

>  <Name> (475)
WY 14643 (Pirinixic Acid)

>  <Synonyms> (475)
N/A

>  <Target> (475)
PPAR

>  <Form> (475)
Free Base

>  <CAS> (475)
50892-23-4

>  <URL> (475)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Mildronate.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (476)
476

>  <Formula> (476)
C6H15N2O2+

>  <MolWeight> (476)
147.1955

>  <Cat> (476)
S4130

>  <Name> (476)
Mildronate

>  <Synonyms> (476)
N/A

>  <Target> (476)
Hydroxylase

>  <Form> (476)
Free Base

>  <CAS> (476)
76144-81-5

>  <URL> (476)
https://www.selleckchem.com/products/mildronate.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/03281910262D

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   14.8900    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2058    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 31 18  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (477)
477

>  <Formula> (477)
C19H20Br2N6O4S

>  <MolWeight> (477)
588.2729

>  <Cat> (477)
S8051

>  <Name> (477)
Macitentan

>  <Synonyms> (477)
ACT-064992

>  <Target> (477)
Endothelin Receptor

>  <Form> (477)
Free Base

>  <CAS> (477)
441798-33-0

>  <URL> (477)
https://www.selleckchem.com/products/macitentan.html

$$$$
Zebularine.cdx
csChFnd80/03281910262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
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  1  4  1  1  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (478)
478

>  <Formula> (478)
C9H12N2O5

>  <MolWeight> (478)
228.20198

>  <Cat> (478)
S7113

>  <Name> (478)
Zebularine

>  <Synonyms> (478)
N/A

>  <Target> (478)
DNA Methyltransferase

>  <Form> (478)
Free Base

>  <CAS> (478)
654065

>  <URL> (478)
https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/03281910262D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C15H12ClF3N2O3S

>  <MolWeight> (479)
392.7805896

>  <Cat> (479)
S8025

>  <Name> (479)
GSK3787

>  <Synonyms> (479)
N/A

>  <Target> (479)
PPAR

>  <Form> (479)
Free Base

>  <CAS> (479)
188591-46-0

>  <URL> (479)
https://www.selleckchem.com/products/gsk3787.html

$$$$

csChFnd80/03281910262D

 33 33  0  0  0  0  0  0  0  0999 V2000
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  1 10  1  0  0  0  0
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  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (480)
480

>  <Formula> (480)
C20H19N5Na2O6

>  <MolWeight> (480)
471.3743

>  <Cat> (480)
S1135

>  <Name> (480)
Pemetrexed

>  <Synonyms> (480)
LY-231514

>  <Target> (480)
DHFR, DNA/RNA Synthesis

>  <Form> (480)
Disodium salt

>  <CAS> (480)
150399-23-8

>  <URL> (480)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
D-glutamine.cdx
csChFnd80/03281910262D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (481)
481

>  <Formula> (481)
C5H10N2O3

>  <MolWeight> (481)
146.1445

>  <Cat> (481)
S1893

>  <Name> (481)
D-glutamine

>  <Synonyms> (481)
N/A

>  <Target> (481)
GluR

>  <Form> (481)
Free Base

>  <CAS> (481)
5959-95-5

>  <URL> (481)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/03281910262D

 15 12  0  0  0  0  0  0  0  0999 V2000
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    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C3H9NNa2O7P2

>  <MolWeight> (482)
279.033122

>  <Cat> (482)
S1311

>  <Name> (482)
Pamidronate Disodium

>  <Synonyms> (482)
Aredia

>  <Target> (482)
Others

>  <Form> (482)
Disodium salt

>  <CAS> (482)
57248-88-1

>  <URL> (482)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/03281910262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C14H6O8

>  <MolWeight> (483)
302.19264

>  <Cat> (483)
S1327

>  <Name> (483)
Ellagic acid

>  <Synonyms> (483)
N/A

>  <Target> (483)
Topoisomerases

>  <Form> (483)
Free Base

>  <CAS> (483)
476-66-4

>  <URL> (483)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/03281910262D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C26H28Cl2N4O4

>  <MolWeight> (484)
531.43092

>  <Cat> (484)
S1353

>  <Name> (484)
Ketoconazole

>  <Synonyms> (484)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (484)
P450

>  <Form> (484)
Free Base

>  <CAS> (484)
65277-42-1

>  <URL> (484)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/03281910262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C10H17ClN2O4S3

>  <MolWeight> (485)
360.90098

>  <Cat> (485)
S1375

>  <Name> (485)
Dorzolamide HCL

>  <Synonyms> (485)
Trusopt, Cosopt

>  <Target> (485)
Carbonic Anhydrase

>  <Form> (485)
Hydrochloride

>  <CAS> (485)
130693-82-2

>  <URL> (485)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Risedronate sodium.cdx
csChFnd80/03281910262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5413    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.4022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C7H10NNaO7P2

>  <MolWeight> (486)
305.094092

>  <Cat> (486)
S1428

>  <Name> (486)
Risedronate sodium

>  <Synonyms> (486)
Actonel

>  <Target> (486)
Others

>  <Form> (486)
Sodium salt

>  <CAS> (486)
115436-72-1

>  <URL> (486)
http://www.selleckchem.com/products/Risedronate-sodium.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/03281910262D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C23H43N3O5

>  <MolWeight> (487)
441.60462

>  <Cat> (487)
S1506

>  <Name> (487)
Perindopril Erbumine (Aceon)

>  <Synonyms> (487)
Perindopril, Coversyl

>  <Target> (487)
RAAS

>  <Form> (487)
t-Butylamine

>  <CAS> (487)
107133-36-8

>  <URL> (487)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/03281910262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    3.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0604    6.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6935    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0319    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 19  1  0  0  0  0
 20 24  2  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C25H28N6O

>  <MolWeight> (488)
428.52942

>  <Cat> (488)
S1507

>  <Name> (488)
Irbesartan (Avapro)

>  <Synonyms> (488)
BMS-186295, SR-47436                                                                          

>  <Target> (488)
RAAS

>  <Form> (488)
Free Base

>  <CAS> (488)
138402-11-6

>  <URL> (488)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$

csChFnd80/03281910262D

 18 14  0  0  0  0  0  0  0  0999 V2000
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    8.5823    2.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6589    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.2855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C4H18NNaO10P2

>  <MolWeight> (489)
325.123712

>  <Cat> (489)
S1624

>  <Name> (489)
Alendronate sodium trihydrate

>  <Synonyms> (489)
N/A

>  <Target> (489)
Others

>  <Form> (489)
Sodium Salt

>  <CAS> (489)
121268-17-5

>  <URL> (489)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/03281910262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C10H13NO4

>  <MolWeight> (490)
211.21452

>  <Cat> (490)
S1642

>  <Name> (490)
Methyldopa (Aldomet)

>  <Synonyms> (490)
Aldoril 

>  <Target> (490)
Others

>  <Form> (490)
Free Base

>  <CAS> (490)
555-30-6

>  <URL> (490)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/03281910262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C9H13N3O5

>  <MolWeight> (491)
243.21662

>  <Cat> (491)
S1648

>  <Name> (491)
Cytarabine

>  <Synonyms> (491)
N/A 

>  <Target> (491)
Others

>  <Form> (491)
Free Base

>  <CAS> (491)
147-94-4

>  <URL> (491)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/03281910262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (492)
492

>  <Formula> (492)
C16H20N4O3S

>  <MolWeight> (492)
348.42

>  <Cat> (492)
S1698

>  <Name> (492)
Torsemide (Demadex)

>  <Synonyms> (492)
Demadex

>  <Target> (492)
Others

>  <Form> (492)
Free Base

>  <CAS> (492)
56211-40-6

>  <URL> (492)
http://www.selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/03281910262D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
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 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C24H30O6

>  <MolWeight> (493)
414.4914

>  <Cat> (493)
S1707

>  <Name> (493)
Eplerenone

>  <Synonyms> (493)
Inspra

>  <Target> (493)
Glucocorticoid Receptor

>  <Form> (493)
Free Base

>  <CAS> (493)
107724-20-9

>  <URL> (493)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
SOLATENE (beta carotene).cdx
csChFnd80/03281910262D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4333    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2571    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0647    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7671    5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 30 31  1  0  0  0  0
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 33 28  1  0  0  0  0
 12 34  1  0  0  0  0
 16 35  1  0  0  0  0
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 25 37  1  0  0  0  0
 29 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
C40H56

>  <MolWeight> (494)
536.87264

>  <Cat> (494)
S1767

>  <Name> (494)
Beta Carotene

>  <Synonyms> (494)
¦Â,¦Â-Carotene, Provitamin A, Solatene, ¦Â-Carotene 

>  <Target> (494)
Others

>  <Form> (494)
Free Base

>  <CAS> (494)
7235-40-7

>  <URL> (494)
http://www.selleckchem.com/products/Beta-Carotene.html

$$$$
R 788.cdx
csChFnd80/03281910262D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C23H24FN6Na2O9P

>  <MolWeight> (495)
624.4231642

>  <Cat> (495)
S2206

>  <Name> (495)
R935788 (Fostamatinib disodium)

>  <Synonyms> (495)
N/A 

>  <Target> (495)
Syk

>  <Form> (495)
Sodium Salt

>  <CAS> (495)
1025687-58-4

>  <URL> (495)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/03281910262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C15H18N2O

>  <MolWeight> (496)
242.31622

>  <Cat> (496)
S2251

>  <Name> (496)
(-)-Huperzine A (HupA)

>  <Synonyms> (496)
N/A

>  <Target> (496)
AChR & GluR

>  <Form> (496)
Free Base

>  <CAS> (496)
102518-79-6

>  <URL> (496)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Itraconazole.cdx
csChFnd80/03281910262D

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 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C35H38Cl2N8O4

>  <MolWeight> (497)
705.63342

>  <Cat> (497)
S2476

>  <Name> (497)
Itraconazole (Sporanox)

>  <Synonyms> (497)
Sporanox

>  <Target> (497)
P450 (e.g. CYP17)

>  <Form> (497)
Free Base

>  <CAS> (497)
84625-61-6

>  <URL> (497)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
untitled.cdx
csChFnd80/03281910262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C19H12F4N4O2

>  <MolWeight> (498)
404.3177928

>  <Cat> (498)
S6005

>  <Name> (498)
VX-702

>  <Synonyms> (498)
N/A

>  <Target> (498)
p38 MAPK 

>  <Form> (498)
Free Base

>  <CAS> (498)
745833-23-2

>  <URL> (498)
http://www.selleckchem.com/products/VX-702.html

$$$$
Ketanserin.cdx
csChFnd80/03281910262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C22H22FN3O3

>  <MolWeight> (499)
395.4267832

>  <Cat> (499)
S2232

>  <Name> (499)
Ketanserin (Vulketan Gel)

>  <Synonyms> (499)
R 41468, Vulketan Gel

>  <Target> (499)
5-HT Receptor

>  <Form> (499)
Free Base

>  <CAS> (499)
74050-98-9

>  <URL> (499)
http://www.selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/03281910262D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C8H9ClN4

>  <MolWeight> (500)
196.63686

>  <Cat> (500)
S2562

>  <Name> (500)
Hydralazine hydrochloride

>  <Synonyms> (500)
Apresoline

>  <Target> (500)
Others

>  <Form> (500)
Hydrochloride

>  <CAS> (500)
304-20-1

>  <URL> (500)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
GSK256066.cdx
csChFnd80/03281910262D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    3.6331    6.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    8.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9290    8.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   11.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9290   11.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165   11.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    8.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    7.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 10 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C27H26N4O5S

>  <MolWeight> (501)
518.58414

>  <Cat> (501)
S2620

>  <Name> (501)
GSK256066

>  <Synonyms> (501)
GSK-256066

>  <Target> (501)
PDE

>  <Form> (501)
Free Base

>  <CAS> (501)
801312-28-7

>  <URL> (501)
http://www.selleckchem.com/products/gsk256066.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/03281910262D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C6H13Cl2N7O3

>  <MolWeight> (502)
302.11852

>  <Cat> (502)
S2560 

>  <Name> (502)
Amiloride hydrochloride dihydrate

>  <Synonyms> (502)
MK-870

>  <Target> (502)
Sodium Channel

>  <Form> (502)
hydrochloride & dihydrate

>  <CAS> (502)
17440-83-4

>  <URL> (502)
http://www.selleckchem.com/products/amilorida.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/03281910262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C25H29Cl3N2

>  <MolWeight> (503)
463.87016

>  <Cat> (503)
S1986 

>  <Name> (503)
Meclizine dihydrochloride

>  <Synonyms> (503)
N/A

>  <Target> (503)
Others

>  <Form> (503)
Dihydrochloride

>  <CAS> (503)
1104-22-9

>  <URL> (503)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Epalrestat.cdx
csChFnd80/03281910262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5711    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    3.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C15H13NO3S2

>  <MolWeight> (504)
319.39862

>  <Cat> (504)
S2035 

>  <Name> (504)
Epalrestat

>  <Synonyms> (504)
N/A

>  <Target> (504)
Others

>  <Form> (504)
Free Base

>  <CAS> (504)
82159-09-9

>  <URL> (504)
http://www.selleckchem.com/products/epalrestat.html

$$$$
NADIDE.cdx
csChFnd80/03281910262D

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463    2.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5067    1.1701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0084    2.4771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9204    3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9849    2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1932    2.8357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.1932    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8932    1.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5932    2.8357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0767    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1391    4.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6180    4.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9804    2.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3785    2.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8802    4.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7922    4.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2278    4.4783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.6180    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0691    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609    2.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C21H27N7O14P2

>  <MolWeight> (505)
663.425102

>  <Cat> (505)
S2518

>  <Name> (505)
NAD+

>  <Synonyms> (505)
N/A

>  <Target> (505)
Others

>  <Form> (505)
Free Base

>  <CAS> (505)
53-84-9

>  <URL> (505)
http://www.selleckchem.com/products/nad.html

$$$$
Etidronate.cdx
csChFnd80/03281910262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C2H8O7P2

>  <MolWeight> (506)
206.028242

>  <Cat> (506)
S1857

>  <Name> (506)
Etidronate (Didronel)

>  <Synonyms> (506)
N/A 

>  <Target> (506)
phosphatase

>  <Form> (506)
Free Base

>  <CAS> (506)
2809-21-4

>  <URL> (506)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Ibandronate sodium.cdx
csChFnd80/03281910262D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C9H25NNaO8P2

>  <MolWeight> (507)
360.233992

>  <Cat> (507)
S3148

>  <Name> (507)
Ibandronate sodium

>  <Synonyms> (507)
N/A 

>  <Target> (507)
Others

>  <Form> (507)
Sodium

>  <CAS> (507)
138926-19-9

>  <URL> (507)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/03281910262D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
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 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (508)
508

>  <Formula> (508)
C12H18Cl2N4OS

>  <MolWeight> (508)
337.26852

>  <Cat> (508)
S3211

>  <Name> (508)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (508)
N/A

>  <Target> (508)
Vitamin

>  <Form> (508)
Hydrochloride

>  <CAS> (508)
24539

>  <URL> (508)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/03281910262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0673    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    7.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C20H28N4O4

>  <MolWeight> (509)
388.46072

>  <Cat> (509)
S7157

>  <Name> (509)
Ilomastat (GM6001, Galardin)

>  <Synonyms> (509)
N/A

>  <Target> (509)
MMP

>  <Form> (509)
Free Base

>  <CAS> (509)
142880-36-2

>  <URL> (509)
https://www.selleckchem.com/products/gm6001.html

$$$$
XL888.cdx
csChFnd80/03281910262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2589   10.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4271   11.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    7.1187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   16.3196    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3196    3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    2.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5283    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
  1 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C29H37N5O3

>  <MolWeight> (510)
503.63578

>  <Cat> (510)
S7122

>  <Name> (510)
XL888

>  <Synonyms> (510)
N/A

>  <Target> (510)
HSP (e.g. HSP90)

>  <Form> (510)
Free Base

>  <CAS> (510)
1149705-71-4

>  <URL> (510)
https://www.selleckchem.com/products/xl888.html

$$$$
Amprolium HCl.cdx
csChFnd80/03281910262D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.9111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    5.7653    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (511)
511

>  <Formula> (511)
C14H20Cl2N4

>  <MolWeight> (511)
315.2414

>  <Cat> (511)
S4144

>  <Name> (511)
Amprolium HCl

>  <Synonyms> (511)
N/A

>  <Target> (511)
Vitamin

>  <Form> (511)
Hydrochloride

>  <CAS> (511)
137-88-2

>  <URL> (511)
http://www.selleckchem.com/products/amprolium-hcl.html

$$$$
AGI5198.cdx
csChFnd80/03281910262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (512)
512

>  <Formula> (512)
C27H31FN4O2

>  <MolWeight> (512)
462.5590432

>  <Cat> (512)
S7185

>  <Name> (512)
AGI-5198

>  <Synonyms> (512)
IDH-C35

>  <Target> (512)
Dehydrogenase

>  <Form> (512)
Free Base

>  <CAS> (512)
1355326-35-0

>  <URL> (512)
http://www.selleckchem.com/products/agi-5198.html

$$$$
NLG-919.cdx
csChFnd80/03281910262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.3484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9341    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    2.6016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1281    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (513)
513

>  <Formula> (513)
C18H22N2O

>  <MolWeight> (513)
282.38008

>  <Cat> (513)
S7111

>  <Name> (513)
NLG919

>  <Synonyms> (513)
N/A

>  <Target> (513)
IDO

>  <Form> (513)
Free Base

>  <CAS> (513)
1402836-58-1

>  <URL> (513)
http://www.selleckchem.com/products/nlg919.html

$$$$
Sodium ascorbate.cdx
csChFnd80/03281910262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (514)
514

>  <Formula> (514)
C6H10NaO6

>  <MolWeight> (514)
201.12977

>  <Cat> (514)
S4245

>  <Name> (514)
Sodium ascorbate

>  <Synonyms> (514)
N/A

>  <Target> (514)
Vitamin

>  <Form> (514)
Sodium Salt

>  <CAS> (514)
134-03-2

>  <URL> (514)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/03281910262D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (515)
515

>  <Formula> (515)
CH2Cl2Na2O6P2

>  <MolWeight> (515)
288.856042

>  <Cat> (515)
S4108

>  <Name> (515)
Clodronate Disodium

>  <Synonyms> (515)
N/A

>  <Target> (515)
Others

>  <Form> (515)
Disodium salt

>  <CAS> (515)
22560-50-5, 10596-23-3(free base)

>  <URL> (515)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/03281910262D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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516

>  <Formula> (516)
C36H60O2

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S4126

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Vitamin A Palmitate

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N/A

>  <Target> (516)
Others

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Free Base

>  <CAS> (516)
79-81-2 

>  <URL> (516)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

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PaTrin-2

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DNA Methyltransferase

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Free Base

>  <CAS> (517)
192441-08-0

>  <URL> (517)
http://www.selleckchem.com/products/lomeguatrib.html

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C31H32N4O3

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RAAS

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Free Base

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130663-39-7

>  <URL> (518)
http://www.selleckchem.com/products/pd123319.html

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GW501516

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N/A

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PPAR¦Ä

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free base

>  <CAS> (519)
317318-70-0

>  <URL> (519)
http://selleckchem.com/products/.html

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>  <Mol_ID> (520)
520

>  <Formula> (520)
C17H12F9NO3S

>  <MolWeight> (520)
481.3327088

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S7076

>  <Name> (520)
T0901317

>  <Synonyms> (520)
N/A

>  <Target> (520)
Liver X Receptor

>  <Form> (520)
Free Base

>  <CAS> (520)
293754-55-9

>  <URL> (520)
http://www.selleckchem.com/products/t0901317.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (521)
521

>  <Formula> (521)
C15H22N2O2

>  <MolWeight> (521)
262.34738

>  <Cat> (521)
S7243

>  <Name> (521)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (521)
N/A

>  <Target> (521)
Ferroptosis

>  <Form> (521)
Free Base

>  <CAS> (521)
347174-05-4

>  <URL> (521)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (522)
522

>  <Formula> (522)
C15H14O3

>  <MolWeight> (522)
242.26986

>  <Cat> (522)
S7261

>  <Name> (522)
Beta-Lapachone

>  <Synonyms> (522)
¦Â-Lapachone, ARQ-501

>  <Target> (522)
Topoisomerase

>  <Form> (522)
Free Base

>  <CAS> (522)
4707-32-8

>  <URL> (522)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/03281910262D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (523)
523

>  <Formula> (523)
C12H11N3O

>  <MolWeight> (523)
213.23524

>  <Cat> (523)
S8076

>  <Name> (523)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (523)
N/A

>  <Target> (523)
Dehydrogenase

>  <Form> (523)
Free Base

>  <CAS> (523)
91396-88-2

>  <URL> (523)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
Erastin.cdx
csChFnd80/03281910262D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (524)
524

>  <Formula> (524)
C30H31ClN4O4

>  <MolWeight> (524)
547.04454

>  <Cat> (524)
S7242

>  <Name> (524)
Erastin

>  <Synonyms> (524)
N/A

>  <Target> (524)
Ferroptosis

>  <Form> (524)
Free Base

>  <CAS> (524)
571203-78-6

>  <URL> (524)
http://www.selleckchem.com/products/erastin.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03281910262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C24H27Cl2N5O

>  <MolWeight> (525)
472.41008

>  <Cat> (525)
S7306

>  <Name> (525)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (525)
BML-275,Compound C

>  <Target> (525)
AMPK

>  <Form> (525)
Dihydrochloride

>  <CAS> (525)
1219168-18-9

>  <URL> (525)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/03281910262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  1  6  0  0  0
M  END
>  <Mol_ID> (526)
526

>  <Formula> (526)
C9H16ClNO2

>  <MolWeight> (526)
205.68184

>  <Cat> (526)
S4301

>  <Name> (526)
Aceclidine Hydrochloride

>  <Synonyms> (526)
N/A

>  <Target> (526)
Others

>  <Form> (526)
Hydrochloride

>  <CAS> (526)
56715-13-0

>  <URL> (526)
http://www.selleckchem.com/products/atenolol.html

$$$$
bendroflumethiazide.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (527)
527

>  <Formula> (527)
C15H14F3N3O4S2

>  <MolWeight> (527)
421.4145696

>  <Cat> (527)
S4387

>  <Name> (527)
bendroflumethiazide

>  <Synonyms> (527)
Bendrofluazide

>  <Target> (527)
Others

>  <Form> (527)
Free Base

>  <CAS> (527)
73-48-3

>  <URL> (527)
http://www.selleckchem.com/products/bendroflumethiazide.html

$$$$
mepiroxol.cdx
csChFnd80/03281910262D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (528)
528

>  <Formula> (528)
C6H7NO2

>  <MolWeight> (528)
125.12528

>  <Cat> (528)
S4333 

>  <Name> (528)
mepiroxol

>  <Synonyms> (528)
N/A

>  <Target> (528)
Others

>  <Form> (528)
Free Base

>  <CAS> (528)
6968-72-5

>  <URL> (528)
http://www.selleckchem.com/products/mepiroxol.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/03281910262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (529)
529

>  <Formula> (529)
C20H22N2O5

>  <MolWeight> (529)
370.39908

>  <Cat> (529)
S7295

>  <Name> (529)
RVX-208(RVX-000222)

>  <Synonyms> (529)
RVX-000222

>  <Target> (529)
Epigenetic Reader Domain

>  <Form> (529)
Free Base

>  <CAS> (529)
1044870-39-4

>  <URL> (529)
http://www.selleckchem.com/products/rvx-208.html

$$$$
Sorafenib.cdx
csChFnd80/03281910262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (530)
530

>  <Formula> (530)
C21H16ClF3N4O3

>  <MolWeight> (530)
464.8249496

>  <Cat> (530)
S7397

>  <Name> (530)
Sorafenib

>  <Synonyms> (530)
BAY 43-9006

>  <Target> (530)
Raf

>  <Form> (530)
Free Base

>  <CAS> (530)
284461-73-0

>  <URL> (530)
http://www.selleckchem.com/products/sorafenib.html

$$$$
STF-118804.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (531)
531

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C25H23N3O4S

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S7316

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STF-118804

>  <Synonyms> (531)
N/A

>  <Target> (531)
NAMPT

>  <Form> (531)
Free Base

>  <CAS> (531)
894187-61-2

>  <URL> (531)
http://www.selleckchem.com/products/stf-118804.html

$$$$
WZ4003.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (532)
532

>  <Formula> (532)
C25H29ClN6O3

>  <MolWeight> (532)
496.98916

>  <Cat> (532)
S7317

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WZ4003

>  <Synonyms> (532)
N/A

>  <Target> (532)
AMPK

>  <Form> (532)
Free Base

>  <CAS> (532)
1214265-58-3

>  <URL> (532)
http://www.selleckchem.com/products/wz4003.html

$$$$
guanethidine sulfate.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (533)
533

>  <Formula> (533)
C20H46N8O4S

>  <MolWeight> (533)
494.69544

>  <Cat> (533)
S4328

>  <Name> (533)
guanethidine sulfate

>  <Synonyms> (533)
N/A

>  <Target> (533)
Others

>  <Form> (533)
sulfate

>  <CAS> (533)
21952

>  <URL> (533)
http://www.selleckchem.com/products/guanethidine-sulfate.html

$$$$
AdipoRon.cdx
csChFnd80/03281910262D

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49671-76-3

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1469924-27-3

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

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6501-72-0

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http://www.selleckchem.com/products/vgx-1027.html

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>  <URL> (538)
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539

>  <Formula> (539)
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AZD7545

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N/A

>  <Target> (539)
Others

>  <Form> (539)
Free Base

>  <CAS> (539)
252017-04-2

>  <URL> (539)
http://www.selleckchem.com/products/azd7545.html

$$$$
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>  <Mol_ID> (540)
540

>  <Formula> (540)
C19H18ClN3O4

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387.81692

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S7458

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VER-49009

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CCT0129397

>  <Target> (540)
HSP

>  <Form> (540)
Free Base

>  <CAS> (540)
940289-57-6

>  <URL> (540)
http://www.selleckchem.com/products/ver-49009.html

$$$$
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>  <Mol_ID> (541)
541

>  <Formula> (541)
C30H27BrN4O2

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LB42708

>  <Synonyms> (541)
N/A

>  <Target> (541)
Transferase

>  <Form> (541)
Free Base

>  <CAS> (541)
226929-39-1

>  <URL> (541)
http://www.selleckchem.com/products/lb42708.html

$$$$
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csChFnd80/03281910262D

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DMOG

>  <Synonyms> (542)
Dimethyloxalylglycine

>  <Target> (542)
Hydroxylase

>  <Form> (542)
Free Base

>  <CAS> (542)
89464-63-1

>  <URL> (542)
http://www.selleckchem.com/products/dmog.html

$$$$
PU-H71.cdx
csChFnd80/03281910262D

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>  <Cat> (543)
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>  <Synonyms> (543)
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>  <Target> (543)
HSP 

>  <Form> (543)
Free Base

>  <CAS> (543)
873436-91-0

>  <URL> (543)
http://www.selleckchem.com/products/pu-h71.html

$$$$
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csChFnd80/03281910262D

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HSP

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Free Base

>  <CAS> (544)
1253584-84-7

>  <URL> (544)
http://www.selleckchem.com/products/nms-e973.html

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545

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CH5138303

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N/A

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HSP (e.g. HSP90)

>  <Form> (545)
Free Base

>  <CAS> (545)
959763-06-5

>  <URL> (545)
http://www.selleckchem.com/products/ch5138303.html

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C22H26FN3O2

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Losmapimod

>  <Synonyms> (546)
GW856553X, GW856553, GSK-AHAB

>  <Target> (546)
p38 MAPK

>  <Form> (546)
Free Base

>  <CAS> (546)
585543-15-3

>  <URL> (546)
http://www.selleckchem.com/products/losmapimod.html

$$$$
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VER-50589

>  <Synonyms> (547)
N/A

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HSP (e.g. HSP90)

>  <Form> (547)
Free Base

>  <CAS> (547)
747413-08-7

>  <URL> (547)
http://www.selleckchem.com/products/ver-50589.html

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M  END
>  <Mol_ID> (548)
548

>  <Formula> (548)
C24H20F3N5O4S

>  <MolWeight> (548)
531.5069096

>  <Cat> (548)
S7218

>  <Name> (548)
Alvelestat (AZD9668£©

>  <Synonyms> (548)
N/A

>  <Target> (548)
Serine Protease

>  <Form> (548)
Free Base

>  <CAS> (548)
848141-11-7

>  <URL> (548)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
Darapladib.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C36H38F4N4O2S

>  <MolWeight> (549)
666.7711328

>  <Cat> (549)
S7520

>  <Name> (549)
Darapladib (SB-480848)

>  <Synonyms> (549)
N/A

>  <Target> (549)
Phospholipase (e.g. PLA)

>  <Form> (549)
Free Base

>  <CAS> (549)
356057-34-6

>  <URL> (549)
http://www.selleckchem.com/products/darapladib-sb-480848.html

$$$$
PF-04620110.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (550)
550

>  <Formula> (550)
C21H24N4O4

>  <MolWeight> (550)
396.43966

>  <Cat> (550)
S7192

>  <Name> (550)
PF-04620110

>  <Synonyms> (550)
N/A

>  <Target> (550)
Transferase

>  <Form> (550)
Free Base

>  <CAS> (550)
1109276-89-2

>  <URL> (550)
http://www.selleckchem.com/products/pf-04620110.html

$$$$
FH535.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C13H10Cl2N2O4S

>  <MolWeight> (551)
361.2005

>  <Cat> (551)
S7484

>  <Name> (551)
FH535

>  <Synonyms> (551)
N/A

>  <Target> (551)
Wnt/beta-catenin

>  <Form> (551)
Free Base

>  <CAS> (551)
108409-83-2

>  <URL> (551)
http://www.selleckchem.com/products/fh535.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/03281910262D

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    3.4282    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    3.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (552)
552

>  <Formula> (552)
C10H19N2O5P

>  <MolWeight> (552)
278.242021

>  <Cat> (552)
S7548

>  <Name> (552)
Rilmenidine Phosphate

>  <Synonyms> (552)
N/A

>  <Target> (552)
Others

>  <Form> (552)
Phosphate

>  <CAS> (552)
85409-38-7

>  <URL> (552)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

$$$$
SB-3CT.cdx
csChFnd80/03281910262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6119    0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (553)
553

>  <Formula> (553)
C15H14O3S2

>  <MolWeight> (553)
306.39986

>  <Cat> (553)
S7430

>  <Name> (553)
SB-3CT

>  <Synonyms> (553)
N/A

>  <Target> (553)
MMP

>  <Form> (553)
Free Base

>  <CAS> (553)
292605-14-2

>  <URL> (553)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
deltarasin.cdx
csChFnd80/03281910262D

 46 53  0  0  0  0  0  0  0  0999 V2000
   17.0280    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5989    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0975    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2936    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6818    6.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    5.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809    4.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9894    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925    5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    5.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0813    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825    8.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833    8.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    5.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    6.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7527    4.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   11.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   11.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   10.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  4 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 21  5  1  0  0  0  0
 20  8  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 14  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (554)
554

>  <Formula> (554)
C40H37N5O

>  <MolWeight> (554)
603.75468

>  <Cat> (554)
S7224

>  <Name> (554)
Deltarasin

>  <Synonyms> (554)
N/A

>  <Target> (554)
PDE

>  <Form> (554)
Free Base

>  <CAS> (554)
1440898-61-2

>  <URL> (554)
http://www.selleckchem.com/products/deltarasin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/03281910262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
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  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (555)
555

>  <Formula> (555)
C20H18FN5O2

>  <MolWeight> (555)
379.3876232

>  <Cat> (555)
S7097

>  <Name> (555)
HSP990 (NVP-HSP990)

>  <Synonyms> (555)
N/A

>  <Target> (555)
HSP (e.g. HSP90)

>  <Form> (555)
Free Base

>  <CAS> (555)
934343-74-5

>  <URL> (555)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
Lomitapide.cdx
csChFnd80/03281910262D

 50 55  0  0  0  0  0  0  0  0999 V2000
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   11.9213    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9213    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1338    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3462    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7131    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049    0.5107    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0155    2.4165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4107    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5035    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6806    5.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4929   10.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1343    9.5506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7004   11.2909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 15 22  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 21  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 34  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
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 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (556)
556

>  <Formula> (556)
C39H37F6N3O2

>  <MolWeight> (556)
693.7203992

>  <Cat> (556)
S7635

>  <Name> (556)
Lomitapide

>  <Synonyms> (556)
N/A

>  <Target> (556)
Others

>  <Form> (556)
Free Base

>  <CAS> (556)
182431-12-5

>  <URL> (556)
http://www.selleckchem.com/products/lomitapide.html

$$$$
INCB024360.cdx
csChFnd80/03281910262D

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    3.6765    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (557)
557

>  <Formula> (557)
C9H7ClFN5O2

>  <MolWeight> (557)
271.6355832

>  <Cat> (557)
S7587

>  <Name> (557)
INCB024360 analogue

>  <Synonyms> (557)
N/A

>  <Target> (557)
IDO

>  <Form> (557)
Free Base

>  <CAS> (557)
914471-09-3

>  <URL> (557)
http://www.selleckchem.com/products/incb024360.html

$$$$
Abscisic acid.cdx
csChFnd80/03281910262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
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 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (558)
558

>  <Formula> (558)
C15H20O4

>  <MolWeight> (558)
264.3169

>  <Cat> (558)
S7594

>  <Name> (558)
Abscisic Acid (Dormin)

>  <Synonyms> (558)
Abscisin II

>  <Target> (558)
Others

>  <Form> (558)
Free Base

>  <CAS> (558)
21293-29-8

>  <URL> (558)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

$$$$
WS6 .cdx
csChFnd80/03281910262D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 20 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 39  1  0  0  0  0
M  END
>  <Mol_ID> (559)
559

>  <Formula> (559)
C29H31F3N6O3

>  <MolWeight> (559)
568.5900496

>  <Cat> (559)
S7442

>  <Name> (559)
WS6

>  <Synonyms> (559)
N/A

>  <Target> (559)
I¦ÊB/IKK

>  <Form> (559)
Free Base

>  <CAS> (559)
1421227-53-3

>  <URL> (559)
http://www.selleckchem.com/products/ws6.html

$$$$
Obeticholic acid.cdx
csChFnd80/03281910262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  7 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (560)
560

>  <Formula> (560)
C26H44O4

>  <MolWeight> (560)
420.62516

>  <Cat> (560)
S7660

>  <Name> (560)
Obeticholic Acid

>  <Synonyms> (560)
INT-747, 6-ECDCA

>  <Target> (560)
FXR

>  <Form> (560)
Free Base

>  <CAS> (560)
459789-99-2

$$$$
3469-LCZ696.cdx
csChFnd80/03281910262D

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A   66
5/2H2O
M  END
>  <Mol_ID> (561)
561

>  <Formula> (561)
C48H58N6Na3O8R+3

>  <MolWeight> (561)
915.97883

>  <Cat> (561)
S7678

>  <Name> (561)
LCZ696

>  <Synonyms> (561)
N/A

>  <Target> (561)
RAAS

>  <Form> (561)
Sodium salt hydrate

>  <CAS> (561)
936623-90-4

>  <URL> (561)
http://www.selleckchem.com/products/lcz696.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (562)
562

>  <Formula> (562)
C40H41F6N3O5S

>  <MolWeight> (562)
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>  <Cat> (562)
S7633

>  <Name> (562)
Lomitapide Mesylate

>  <Synonyms> (562)
N/A

>  <Target> (562)
Others

>  <Form> (562)
Mesylate

>  <CAS> (562)
202914-84-9

>  <URL> (562)
http://www.selleckchem.com/products/lomitapide-mesylate.html

$$$$
Piperlongumine.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (563)
563

>  <Formula> (563)
C17H19NO5

>  <MolWeight> (563)
317.33646

>  <Cat> (563)
S7551

>  <Name> (563)
Piperlongumine

>  <Synonyms> (563)
PPLGM

>  <Target> (563)
ROS,CRM

>  <Form> (563)
Free Base

>  <CAS> (563)
20069-09-4

>  <URL> (563)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
FTI 277 HCl.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (564)
564

>  <Formula> (564)
C22H30ClN3O3S2

>  <MolWeight> (564)
484.0749

>  <Cat> (564)
S7465

>  <Name> (564)
FTI 277 HCl

>  <Synonyms> (564)
N/A

>  <Target> (564)
Transferase

>  <Form> (564)
hydrochloride salt

>  <CAS> (564)
180977-34-8

>  <URL> (564)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (565)
565

>  <Formula> (565)
C21H19ClN4O2

>  <MolWeight> (565)
394.85416

>  <Cat> (565)
S7171

>  <Name> (565)
GKT137831

>  <Synonyms> (565)
N/A

>  <Target> (565)
NADPH oxidase

>  <Form> (565)
Free Base

>  <CAS> (565)
1218942-37-0

>  <URL> (565)
http://www.selleckchem.com/products/gkt137831.html

$$$$
XEN445.cdx
csChFnd80/03281910262D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (566)
566

>  <Formula> (566)
C18H17F3N2O3R

>  <MolWeight> (566)
366.3343896

>  <Cat> (566)
S7457

>  <Name> (566)
XEN445

>  <Synonyms> (566)
N/A

>  <Target> (566)
Lipase

>  <Form> (566)
Free Base

>  <CAS> (566)
1515856-92-4

>  <URL> (566)
http://www.selleckchem.com/products/xen445.html

$$$$
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>  <URL> (567)
http://www.selleckchem.com/products/sb-334867.html

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IDO

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Free Base

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110117-83-4

>  <URL> (568)
http://www.selleckchem.com/products/indoximod-nlg-8189.html

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LDC1267.cdx
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Axl

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Free Base

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1361030-48-9

>  <URL> (569)
http://www.selleckchem.com/products/ldc1267.html

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205678-31-5

>  <URL> (570)
http://www.selleckchem.com/products/sb273005.html

$$$$
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>  <Mol_ID> (571)
571

>  <Formula> (571)
C20H19N5Na2O6R

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>  <Cat> (571)
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>  <Name> (571)
Pemetrexed Disodium Hydrate

>  <Synonyms> (571)
LY-231514 Disodium Hydrate

>  <Target> (571)
DHFR

>  <Form> (571)
Disodium Hydrate

>  <CAS> (571)
357166-30-4

>  <URL> (571)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
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572

>  <Formula> (572)
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>  <Cat> (572)
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>  <Name> (572)
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>  <Synonyms> (572)
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>  <Target> (572)
Sirtuin

>  <Form> (572)
Free Base

>  <CAS> (572)
1093403-33-8

>  <URL> (572)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

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>  <Mol_ID> (573)
573

>  <Formula> (573)
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>  <Cat> (573)
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>  <Name> (573)
Liproxstatin-1

>  <Synonyms> (573)
N/A

>  <Target> (573)
Ferroptosis

>  <Form> (573)
Free Base

>  <CAS> (573)
950455-15-9

>  <URL> (573)
http://www.selleckchem.com/products/liproxstatin-1.html

$$$$
BRD7552.cdx
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>  <Formula> (574)
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>  <Target> (574)
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>  <Form> (574)
Free Base

>  <CAS> (574)
1137359-47-7

>  <URL> (574)
http://www.selleckchem.com/products/brd7552.html

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HSP (e.g. HSP90)

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Free Base

>  <CAS> (575)
218924-25-5

>  <URL> (575)
http://www.selleckchem.com/products/knk437.html

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D 4476.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (576)
576

>  <Formula> (576)
C23H18N4O3

>  <MolWeight> (576)
398.41402

>  <Cat> (576)
S7642

>  <Name> (576)
D 4476

>  <Synonyms> (576)
N/A

>  <Target> (576)
Others

>  <Form> (576)
Free Base

>  <CAS> (576)
301836-43-1

>  <URL> (576)
http://www.selleckchem.com/products/d-4476.html

$$$$
HTH-01-015.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (577)
577

>  <Formula> (577)
C26H28N8O

>  <MolWeight> (577)
468.55352

>  <Cat> (577)
S7318

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HTH-01-015

>  <Synonyms> (577)
N/A

>  <Target> (577)
AMPK

>  <Form> (577)
Free Base

>  <CAS> (577)
1613724-42-7

>  <URL> (577)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
Dorsomorphin.cdx
csChFnd80/03281910262D

 30 34  0  0  0  0  0  0  0  0999 V2000
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578

>  <Formula> (578)
C24H25N5O

>  <MolWeight> (578)
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>  <Cat> (578)
S7840

>  <Name> (578)
Dorsomorphin (Compound C)

>  <Synonyms> (578)
Compound C, BML-275

>  <Target> (578)
AMPK

>  <Form> (578)
Free Base

>  <CAS> (578)
866405-64-3

>  <URL> (578)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/03281910262D

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>  <Mol_ID> (579)
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>  <Formula> (579)
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>  <MolWeight> (579)
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>  <Cat> (579)
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>  <Name> (579)
Epacadostat (INCB024360)

>  <Synonyms> (579)
N/A

>  <Target> (579)
IDO

>  <Form> (579)
Free Base

>  <CAS> (579)
1204669-58-8

>  <URL> (579)
http://www.selleckchem.com/products/epacadostat-incb024360.html

$$$$
BQ-123.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (580)
580

>  <Formula> (580)
C31H42N6O7

>  <MolWeight> (580)
610.70118

>  <Cat> (580)
S7883

>  <Name> (580)
BQ-123

>  <Synonyms> (580)
N/A

>  <Target> (580)
Endothelin Receptor

>  <Form> (580)
Free Base

>  <CAS> (580)
136553-81-6

>  <URL> (580)
http://www.selleckchem.com/products/bq-123.html

$$$$
Vidofludimus .cdx
csChFnd80/03281910262D

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>  <Mol_ID> (581)
581

>  <Formula> (581)
C20H18FNO4

>  <MolWeight> (581)
355.3596232

>  <Cat> (581)
S7262

>  <Name> (581)
Vidofludimus

>  <Synonyms> (581)
SC12267, 4SC-101

>  <Target> (581)
Dehydrogenase

>  <Form> (581)
Free Base

>  <CAS> (581)
717824-30-1

>  <URL> (581)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
P7C3.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (582)
582

>  <Formula> (582)
C21H18Br2N2O

>  <MolWeight> (582)
474.18842

>  <Cat> (582)
S7968

>  <Name> (582)
P7C3

>  <Synonyms> (582)
N/A

>  <Target> (582)
NAMPT

>  <Form> (582)
Free Base

>  <CAS> (582)
301353-96-8

>  <URL> (582)
http://www.selleckchem.com/products/p7c3.html

$$$$
KC7F2.cdx
csChFnd80/03281910262D

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>  <Target> (587)
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1018899-04-1

>  <URL> (587)
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>  <Target> (588)
NAMPT

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Free Base

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200484-11-3

>  <URL> (588)
http://www.selleckchem.com/products/gmx1778-chs828.html

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N/A

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Dehydrogenase

>  <Form> (589)
Free Base

>  <CAS> (589)
1802088-50-1

>  <URL> (589)
http://www.selleckchem.com/products/nct-501.html

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N/A

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Dehydrogenase

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Free Base

>  <CAS> (590)
459147-39-8

>  <URL> (590)
http://www.selleckchem.com/products/sw033291.html

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>  <Target> (591)
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256376-24-6

>  <URL> (591)
http://www.selleckchem.com/products/bay-41-2272.html

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 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (592)
592

>  <Formula> (592)
C20H19FN8O2

>  <MolWeight> (592)
422.4156632

>  <Cat> (592)
S8135

>  <Name> (592)
Riociguat (BAY 63-2521)

>  <Synonyms> (592)
N/A

>  <Target> (592)
Others

>  <Form> (592)
Free Base

>  <CAS> (592)
625115-55-1

>  <URL> (592)
http://www.selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
FG-2216.cdx
csChFnd80/03281910262D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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M  END
>  <Mol_ID> (593)
593

>  <Formula> (593)
C12H9ClN2O4

>  <MolWeight> (593)
280.66386

>  <Cat> (593)
S7979

>  <Name> (593)
FG-2216

>  <Synonyms> (593)
N/A

>  <Target> (593)
HIF

>  <Form> (593)
Free Base

>  <CAS> (593)
223387-75-5

>  <URL> (593)
http://www.selleckchem.com/products/fg-2216.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/03281910262D

 25 24  0  0  0  0  0  0  0  0999 V2000
    9.9244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 15  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
>  <Mol_ID> (594)
594

>  <Formula> (594)
C15H23ClFN3O4S

>  <MolWeight> (594)
395.8772232

>  <Cat> (594)
S7995

>  <Name> (594)
Ripasudil (K-115)

>  <Synonyms> (594)
N/A

>  <Target> (594)
ROCK

>  <Form> (594)
Hydrochloride dihydrate

>  <CAS> (594)
887375-67-9

>  <URL> (594)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  6  1  0  0  0  0
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  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (595)
595

>  <Formula> (595)
C7H12N2S2

>  <MolWeight> (595)
188.31358

>  <Cat> (595)
S7947

>  <Name> (595)
PX-12

>  <Synonyms> (595)
N/A

>  <Target> (595)
Thioredoxin

>  <Form> (595)
Free Base

>  <CAS> (595)
141400-58-0

>  <URL> (595)
http://www.selleckchem.com/products/px-12.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/03281910262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.8918    2.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (596)
596

>  <Formula> (596)
C13H14N8O2

>  <MolWeight> (596)
314.30266

>  <Cat> (596)
S8138

>  <Name> (596)
Molidustat(BAY 85-3934)

>  <Synonyms> (596)
N/A

>  <Target> (596)
HIF

>  <Form> (596)
Free Base

>  <CAS> (596)
1154028-82-6

>  <URL> (596)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
LM-3872.cdx
csChFnd80/03281910262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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Ro 61-8048

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N/A

>  <Target> (597)
Hydroxylase

>  <Form> (597)
Free Base

>  <CAS> (597)
199666-03-0

>  <URL> (597)
http://www.selleckchem.com/products/ro-61-8048.html

$$$$
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csChFnd80/03281910262D

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>  <Mol_ID> (598)
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>  <Formula> (598)
C19H27N3O6

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Daprodustat (GSK1278863)

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N/A

>  <Target> (598)
HIF

>  <Form> (598)
Free Base

>  <CAS> (598)
960539-70-2

>  <URL> (598)
http://www.selleckchem.com/products/daprodustat.html

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AZ6102.cdx
csChFnd80/03281910262D

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599

>  <Formula> (599)
C25H28N6O

>  <MolWeight> (599)
428.52942

>  <Cat> (599)
S7767

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AZ6102

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AZ-6102

>  <Target> (599)
PPAR

>  <Form> (599)
Free Base

>  <CAS> (599)
1645286-75-4

>  <URL> (599)
http://www.selleckchem.com/products/az6102.html

$$$$
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csChFnd80/03281910262D

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1223397-11-2

>  <URL> (600)
http://www.selleckchem.com/products/wzb117.html

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836620-48-5

>  <URL> (601)
http://www.selleckchem.com/products/as1842856.html

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>  <Mol_ID> (602)
602

>  <Formula> (602)
C23H21ClN2O5

>  <MolWeight> (602)
440.87624

>  <Cat> (602)
S8155

>  <Name> (602)
RSL3

>  <Synonyms> (602)
N/A

>  <Target> (602)
Ferroptosis

>  <Form> (602)
Free Base

>  <CAS> (602)
1219810-16-8

>  <URL> (602)
http://www.selleckchem.com/products/rsl3.html

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/03281910262D

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 10  5  1  0  0  0  0
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>  <Mol_ID> (603)
603

>  <Formula> (603)
C23H36N2O4

>  <MolWeight> (603)
404.54294

>  <Cat> (603)
S7852

>  <Name> (603)
Eliglustat (Tartrate)

>  <Synonyms> (603)
GENZ-112638

>  <Target> (603)
Others

>  <Form> (603)
Tartrate

>  <CAS> (603)
491833-29-5

>  <URL> (603)
http://www.selleckchem.com/products/eliglustat-tartrate.html

$$$$
ETC-1002.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (604)
604

>  <Formula> (604)
C19H36O5

>  <MolWeight> (604)
344.48614

>  <Cat> (604)
S7953

>  <Name> (604)
ETC-1002

>  <Synonyms> (604)
Bempedoic acid|ESP-55016

>  <Target> (604)
AMPK

>  <Form> (604)
Free Base

>  <CAS> (604)
738606-46-7

>  <URL> (604)
http://www.selleckchem.com/products/etc-1002.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/03281910262D

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>  <Mol_ID> (605)
605

>  <Formula> (605)
C19H17F6N7O

>  <MolWeight> (605)
473.3749992

>  <Cat> (605)
S8205

>  <Name> (605)
AG-221 (Enasidenib)

>  <Synonyms> (605)
N/A

>  <Target> (605)
Dehydrogenase

>  <Form> (605)
Free Base

>  <CAS> (605)
1446502-11-9

>  <URL> (605)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
BI-78D3.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (606)
606

>  <Formula> (606)
C13H9N5O5S2

>  <MolWeight> (606)
379.37106

>  <Cat> (606)
S8201

>  <Name> (606)
BI-78D3

>  <Synonyms> (606)
N/A

>  <Target> (606)
JNK

>  <Form> (606)
Free Base

>  <CAS> (606)
883065-90-5

>  <URL> (606)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
Eprodisate (disodium).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (607)
607

>  <Formula> (607)
C3H6Na2O6S2

>  <MolWeight> (607)
248.18568

>  <Cat> (607)
S4567

>  <Name> (607)
Eprodisate (disodium)

>  <Synonyms> (607)
NC-503

>  <Target> (607)
Others

>  <Form> (607)
disodium salt

>  <CAS> (607)
36589-58-9

>  <URL> (607)
http://www.selleckchem.com/products/eprodisate-disodium.html

$$$$
IC261.cdx
csChFnd80/03281910262D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (608)
608

>  <Formula> (608)
C18H17NO4

>  <MolWeight> (608)
311.33188

>  <Cat> (608)
S8237

>  <Name> (608)
IC261

>  <Synonyms> (608)
SU-5607

>  <Target> (608)
Casein Kinase

>  <Form> (608)
Free Base

>  <CAS> (608)
186611-52-9

>  <URL> (608)
http://www.selleckchem.com/products/ic261.html

$$$$
Tyloxapol.cdx
csChFnd80/03281910262D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (609)
609

>  <Formula> (609)
C51H80O6R5

>  <MolWeight> (609)
789.1773

>  <Cat> (609)
S4578

>  <Name> (609)
Tyloxapol

>  <Synonyms> (609)
Triton WR1339

>  <Target> (609)
Others

>  <Form> (609)
Free Base

>  <CAS> (609)
25301-02-4

>  <URL> (609)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
SKF96365.cdx
csChFnd80/03281910262D

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   12.0445    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    9.2820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (610)
610

>  <Formula> (610)
C22H27ClN2O3

>  <MolWeight> (610)
402.91438

>  <Cat> (610)
S7999

>  <Name> (610)
SKF96365

>  <Synonyms> (610)
N/A

>  <Target> (610)
Calcium Channel

>  <Form> (610)
Hydrochloride

>  <CAS> (610)
130495-35-1

>  <URL> (610)
http://www.selleckchem.com/products/skf96365.html

$$$$
L755507.cdx
csChFnd80/03281910262D

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   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4485    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (611)
611

>  <Formula> (611)
C30H40N4O6S

>  <MolWeight> (611)
584.7268

>  <Cat> (611)
S7974

>  <Name> (611)
L755507

>  <Synonyms> (611)
N/A

>  <Target> (611)
Adrenergic Receptor

>  <Form> (611)
Free Base

>  <CAS> (611)
159182-43-1

>  <URL> (611)
http://www.selleckchem.com/products/l755507.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/03281910262D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (612)
612

>  <Formula> (612)
C6H15ClF2N2O3

>  <MolWeight> (612)
236.6447064

>  <Cat> (612)
S4582

>  <Name> (612)
Eflornithine hydrochloride hydrate

>  <Synonyms> (612)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (612)
Decarboxylase

>  <Form> (612)
hydrochloride hydrate

>  <CAS> (612)
96020-91-6

>  <URL> (612)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/03281910262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
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 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (613)
613

>  <Formula> (613)
C19H19N7O6

>  <MolWeight> (613)
441.39746

>  <Cat> (613)
S4605

>  <Name> (613)
Folic acid

>  <Synonyms> (613)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (613)
Vitamin

>  <Form> (613)
Free Base

>  <CAS> (613)
59-30-3

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

$$$$
MK-886 (L-663,536).cdx
csChFnd80/03281910262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    1.2124    9.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    9.0898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2041    9.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2041    6.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (614)
614

>  <Formula> (614)
C27H34ClNO2S

>  <MolWeight> (614)
472.08236

>  <Cat> (614)
S8236

>  <Name> (614)
MK-886 (L-663,536)

>  <Synonyms> (614)
L-663536

>  <Target> (614)
Lipoxygenase

>  <Form> (614)
Free Base

>  <CAS> (614)
118414-82-7

>  <URL> (614)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/03281910262D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (615)
615

>  <Formula> (615)
C4H6N2

>  <MolWeight> (615)
82.10384

>  <Cat> (615)
S1717

>  <Name> (615)
Fomepizole (Antizol)

>  <Synonyms> (615)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (615)
5-alpha Reductase

>  <Form> (615)
Free Base

>  <CAS> (615)
7554-65-6

>  <URL> (615)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4684 Sildenafil.cdx
csChFnd80/03281910262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2579    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (616)
616

>  <Formula> (616)
C22H30N6O4S

>  <MolWeight> (616)
474.5764

>  <Cat> (616)
S4684

>  <Name> (616)
Sildenafil

>  <Synonyms> (616)
Revatio, UK-92480, Viagra

>  <Target> (616)
PDE

>  <Form> (616)
Free Base

>  <CAS> (616)
139755-83-2

>  <URL> (616)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4695 D panthenol.cdx
csChFnd80/03281910262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (617)
617

>  <Formula> (617)
C9H19NO4

>  <MolWeight> (617)
205.25146

>  <Cat> (617)
S4695

>  <Name> (617)
D panthenol

>  <Synonyms> (617)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (617)
Vitamin

>  <Form> (617)
Free Base

>  <CAS> (617)
81-13-0

>  <URL> (617)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
CCF642.cdx
csChFnd80/03281910262D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (618)
618

>  <Formula> (618)
C15H10N2O4S3

>  <MolWeight> (618)
378.4459

>  <Cat> (618)
S8281

>  <Name> (618)
CCF642

>  <Synonyms> (618)
AC1LYELL

>  <Target> (618)
Thioredoxin

>  <Form> (618)
Free Base

>  <CAS> (618)
346640-08-2

>  <URL> (618)
http://www.selleckchem.com/products/ccf642.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/03281910262D

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>  <Mol_ID> (619)
619

>  <Formula> (619)
C26H27F4N3O7

>  <MolWeight> (619)
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>  <Cat> (619)
S7775

>  <Name> (619)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (619)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (619)
Caspase

>  <Form> (619)
Free Base

>  <CAS> (619)
254750-02-2

>  <URL> (619)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MLR-1023.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (620)
620

>  <Formula> (620)
C11H10N2O2

>  <MolWeight> (620)
202.2093

>  <Cat> (620)
S8321

>  <Name> (620)
MLR-1023

>  <Synonyms> (620)
Tolimidone, CP-26154

>  <Target> (620)
Others

>  <Form> (620)
Free Base

>  <CAS> (620)
41964-07-2

>  <URL> (620)
http://www.selleckchem.com/products/mlr-1023.html

$$$$
SR-12813.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (621)
621

>  <Formula> (621)
C24H42O7P2

>  <MolWeight> (621)
504.533602

>  <Cat> (621)
S8302

>  <Name> (621)
SR-12813

>  <Synonyms> (621)
N/A

>  <Target> (621)
HMG-CoA Reductase

>  <Form> (621)
Free Base

>  <CAS> (621)
126411-39-0

>  <URL> (621)
http://www.selleckchem.com/products/sr-12813.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/03281910262D

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>  <Mol_ID> (622)
622

>  <Formula> (622)
C24H24FN7O

>  <MolWeight> (622)
445.4920632

>  <Cat> (622)
S8292

>  <Name> (622)
Selonsertib (GS-4997)

>  <Synonyms> (622)
N/A

>  <Target> (622)
Caspase

>  <Form> (622)
Free Base

>  <CAS> (622)
1448428-04-3

>  <URL> (622)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
LY333531.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (623)
623

>  <Formula> (623)
C28H29ClN4O3

>  <MolWeight> (623)
505.00786

>  <Cat> (623)
S7663

>  <Name> (623)
LY333531 HCl

>  <Synonyms> (623)
Ruboxistaurin

>  <Target> (623)
PKC

>  <Form> (623)
hydrochloride

>  <CAS> (623)
169939-93-9

>  <URL> (623)
http://www.selleckchem.com/products/ly333531.html

$$$$
ATI-2341.cdx
csChFnd80/03281910262D

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  3144  2  0  0  0  0
143145  1  0  0  0  0
145146  1  0  0  0  0
146147  1  0  0  0  0
147148  1  0  0  0  0
148149  1  0  0  0  0
149150  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
  2155  1  0  0  0  0
  2156  1  0  0  0  0
156157  1  0  0  0  0
  1 43  1  0  0  0  0
 91158  1  6  0  0  0
M  END
>  <Mol_ID> (624)
624

>  <Formula> (624)
C104H178N26O25S2

>  <MolWeight> (624)
2256.81532

>  <Cat> (624)
S8309

>  <Name> (624)
ATI-2341

>  <Synonyms> (624)
N/A

>  <Target> (624)
CXCR

>  <Form> (624)
Free Base

>  <CAS> (624)
1337878-62-2

>  <URL> (624)
http://www.selleckchem.com/products/ati-2341.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/03281910262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (625)
625

>  <Formula> (625)
C4H9NO2

>  <MolWeight> (625)
103.11976

>  <Cat> (625)
S4700

>  <Name> (625)
4-Aminobutyric acid

>  <Synonyms> (625)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (625)
GABA Receptor

>  <Form> (625)
Free Base

>  <CAS> (625)
20791

>  <URL> (625)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/03281910262D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
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 21 25  2  0  0  0  0
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 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (626)
626

>  <Formula> (626)
C26H40O5

>  <MolWeight> (626)
432.5928

>  <Cat> (626)
S4709

>  <Name> (626)
Latanoprost

>  <Synonyms> (626)
Xalatan, PhXA41, PHXA-41

>  <Target> (626)
GPR

>  <Form> (626)
Free Base

>  <CAS> (626)
130209-82-4

>  <URL> (626)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03281910262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (627)
627

>  <Formula> (627)
C15H14O6

>  <MolWeight> (627)
290.26806

>  <Cat> (627)
S3974

>  <Name> (627)
(+)-Catechin hydrate

>  <Synonyms> (627)
N/A

>  <Target> (627)
Others

>  <Form> (627)
hydrate 

>  <CAS> (627)
225937-10-0

>  <URL> (627)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
GGTI 298.cdx
csChFnd80/03281910262D

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9608    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3857    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  1  0  0  0  0
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 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
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 25 29  1  0  0  0  0
 25 30  1  1  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
  9 15  2  0  0  0  0
 12 17  1  0  0  0  0
 19 22  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (628)
628

>  <Formula> (628)
C29H34F3N3O5S

>  <MolWeight> (628)
593.6575696

>  <Cat> (628)
S7466

>  <Name> (628)
GGTI 298 TFA salt

>  <Synonyms> (628)
N/A

>  <Target> (628)
Transferase

>  <Form> (628)
trifluoroacetat

>  <CAS> (628)
1217457-86-7

>  <URL> (628)
http://www.selleckchem.com/products/ggti-298.html

$$$$
ML390.cdx
csChFnd80/03281910262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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629

>  <Formula> (629)
C21H21F3N2O3

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>  <Cat> (629)
S8382

>  <Name> (629)
ML390

>  <Synonyms> (629)
N/A

>  <Target> (629)
Dehydrogenase

>  <Form> (629)
Free Base

>  <URL> (629)
http://www.selleckchem.com/products/ml390.html

$$$$
AS101.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (630)
630

>  <Formula> (630)
C2H8Cl3NO2Te

>  <MolWeight> (630)
312.04942

>  <Cat> (630)
S8301

>  <Name> (630)
AS101

>  <Synonyms> (630)
N/A

>  <Target> (630)
Others

>  <Form> (630)
Coordination Co

>  <CAS> (630)
106566-58-9

>  <URL> (630)
http://www.selleckchem.com/products/as101.html

$$$$
GSK269962.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (631)
631

>  <Formula> (631)
C29H31ClN8O5

>  <MolWeight> (631)
607.06004

>  <Cat> (631)
S7687

>  <Name> (631)
GSK269962 HCl

>  <Synonyms> (631)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (631)
ROCK

>  <Form> (631)
hydrochloride

>  <CAS> (631)
850664-21-0(free base)

>  <URL> (631)
http://www.selleckchem.com/products/gsk269962.html

$$$$
BGP-15.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (632)
632

>  <Formula> (632)
C14H24Cl2N4O2

>  <MolWeight> (632)
351.27196

>  <Cat> (632)
S8370

>  <Name> (632)
BGP-15 2HCl

>  <Synonyms> (632)
N/A

>  <Target> (632)
PARP

>  <Form> (632)
dihydrochloride

>  <CAS> (632)
66611-37-8

>  <URL> (632)
http://www.selleckchem.com/products/bgp-15.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (633)
633

>  <Formula> (633)
C15H18ClNaO4

>  <MolWeight> (633)
320.74379

>  <Cat> (633)
S8244

>  <Name> (633)
Etomoxir (Na salt)

>  <Synonyms> (633)
N/A

>  <Target> (633)
Transferase

>  <Form> (633)
sodium salt

>  <CAS> (633)
828934-41-4

>  <URL> (633)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
Apoptozole.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (634)
634

>  <Formula> (634)
C33H25F6N3O3

>  <MolWeight> (634)
625.5603192

>  <Cat> (634)
S8365

>  <Name> (634)
Apoptozole

>  <Synonyms> (634)
Apoptosis Activator VII

>  <Target> (634)
HSP

>  <Form> (634)
Free Base

>  <CAS> (634)
1054543-47-3

>  <URL> (634)
http://www.selleckchem.com/products/apoptozole.html

$$$$
Y-39983 HCl.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (635)
635

>  <Formula> (635)
C16H18Cl2N4O

>  <MolWeight> (635)
353.24632

>  <Cat> (635)
S7935

>  <Name> (635)
Y-39983 HCl

>  <Synonyms> (635)
Y-33075 HCl

>  <Target> (635)
ROCK

>  <Form> (635)
dihydrochloride

>  <CAS> (635)
173897-44-4

>  <URL> (635)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
SRT2183.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (636)
636

>  <Formula> (636)
C27H24N4O2S

>  <MolWeight> (636)
468.57006

>  <Cat> (636)
S8270

>  <Name> (636)
SRT2183

>  <Synonyms> (636)
N/A

>  <Target> (636)
Sirtuin

>  <Form> (636)
Free Base

>  <CAS> (636)
1001908-89-9

>  <URL> (636)
http://www.selleckchem.com/products/srt2183.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (637)
637

>  <Formula> (637)
C10H9NaO4

>  <MolWeight> (637)
216.16583

>  <Cat> (637)
S4740

>  <Name> (637)
Sodium ferulate

>  <Synonyms> (637)
Ferulic acid sodium salt

>  <Target> (637)
Thrombin

>  <Form> (637)
Sodium salt

>  <CAS> (637)
24276-84-4

>  <URL> (637)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (638)
638

>  <Formula> (638)
C9H10O5

>  <MolWeight> (638)
198.1727

>  <Cat> (638)
S4741

>  <Name> (638)
Danshensu

>  <Synonyms> (638)
Salvianic acid A

>  <Target> (638)
P450

>  <Form> (638)
Free Base

>  <CAS> (638)
76822-21-4

>  <URL> (638)
http://www.selleckchem.com/products/danshensu.html

$$$$
TAK-063.cdx
csChFnd80/03281910262D

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342639-96-7

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http://www.selleckchem.com/products/kribb11.html

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925206-65-1

>  <URL> (642)
http://www.selleckchem.com/products/rrx-001.html

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383150-41-2

>  <URL> (643)
http://www.selleckchem.com/products/jte-013.html

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Liver X Receptor

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875787-07-8

>  <URL> (644)
http://www.selleckchem.com/products/lxr-623-way-252623.html

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645

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C24H27NO5S

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441.53988

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S8432

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Troglitazone (CS-045)

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Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

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PPAR

>  <Form> (645)
Free Base

>  <CAS> (645)
97322-87-7

>  <URL> (645)
http://www.selleckchem.com/products/troglitazone-cs-045.html

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GSK2256098.cdx
csChFnd80/03281910262D

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646

>  <Formula> (646)
C20H23ClN6O2

>  <MolWeight> (646)
414.88862

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S8523

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GSK2256098

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GTPL7939

>  <Target> (646)
FAK

>  <Form> (646)
Free Base

>  <CAS> (646)
1224887-10-8

>  <URL> (646)
http://www.selleckchem.com/products/gsk2256098.html

$$$$
SRT3025.cdx
csChFnd80/03281910262D

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647

>  <Formula> (647)
C31H32ClN5O2S2

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S8481

>  <Name> (647)
SRT3025 HCl

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N/A

>  <Target> (647)
Sirtuin activator

>  <Form> (647)
hydrochloride

>  <CAS> (647)
2070015-26-6

>  <URL> (647)
http://www.selleckchem.com/products/srt3025.html

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M  END
>  <Mol_ID> (648)
648

>  <Formula> (648)
C215H347N61O65S

>  <MolWeight> (648)
4858.49038

>  <Cat> (648)
S8517

>  <Name> (648)
Lixisenatide

>  <Synonyms> (648)
Lyxumia, Adlyxin, ZP10A peptide, AVE0010

>  <Target> (648)
GLP-1R

>  <Form> (648)
free base

>  <CAS> (648)
827033-10-3

>  <URL> (648)
http://www.selleckchem.com/products/lixisenatide.html

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (649)
649

>  <Formula> (649)
C17H20F2N4O3S

>  <MolWeight> (649)
398.4275064

>  <Cat> (649)
S8565

>  <Name> (649)
Omarigliptin (MK-3102)

>  <Synonyms> (649)
N/A

>  <Target> (649)
DPP-4

>  <Form> (649)
free base
free base

>  <CAS> (649)
1226781-44-7

>  <URL> (649)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (650)
650

>  <Formula> (650)
C22H39ClN2O6S

>  <MolWeight> (650)
495.07286

>  <Cat> (650)
S8594

>  <Name> (650)
Tirofiban Hydrochloride

>  <Synonyms> (650)
MK-383 Hydrochloride

>  <Target> (650)
GPIIb/IIIa

>  <Form> (650)
hydrochloride hydrate

>  <CAS> (650)
150915-40-5

>  <URL> (650)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
LM-5005.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (651)
651

>  <Formula> (651)
C25H31N5O4

>  <MolWeight> (651)
465.54474

>  <Cat> (651)
S8305

>  <Name> (651)
TRC051384

>  <Synonyms> (651)
N/A

>  <Target> (651)
HSP70

>  <Form> (651)
free base

>  <CAS> (651)
867164-40-7

>  <URL> (651)
http://www.selleckchem.com/products/trc051384.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (652)
652

>  <Formula> (652)
C22H28O7

>  <MolWeight> (652)
404.45352

>  <Cat> (652)
S8558

>  <Name> (652)
Tofogliflozin(CSG 452)

>  <Synonyms> (652)
N/A

>  <Target> (652)
hSGLT2

>  <Form> (652)
hydrate 

>  <CAS> (652)
1201913-82-7

>  <URL> (652)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (653)
653

>  <Formula> (653)
C2HCl2NaO2

>  <MolWeight> (653)
150.92391

>  <Cat> (653)
S8615

>  <Name> (653)
Sodium dichloroacetate (DCA)

>  <Synonyms> (653)
bichloroacetic acid, BCA

>  <Target> (653)
PDK

>  <Form> (653)
sodium salt

>  <CAS> (653)
2156-56-1

>  <URL> (653)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
FIN56.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (654)
654

>  <Formula> (654)
C25H31N3O5S2

>  <MolWeight> (654)
517.66074

>  <Cat> (654)
S8254

>  <Name> (654)
FIN56

>  <Synonyms> (654)
N/A

>  <Target> (654)
squalene synthase,ferroptosis

>  <Form> (654)
free base

>  <CAS> (654)
1083162-61-1

>  <URL> (654)
http://www.selleckchem.com/products/fin56.html

$$$$
AG-881.cdx
csChFnd80/03281910262D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (655)
655

>  <Formula> (655)
C14H13ClF6N6

>  <MolWeight> (655)
414.7366392

>  <Cat> (655)
S8611

>  <Name> (655)
Vorasidenib (AG-881)

>  <Synonyms> (655)
N/A

>  <Target> (655)
IDH1,IDH2 

>  <Form> (655)
free base

>  <CAS> (655)
1644545-52-7

>  <URL> (655)
http://www.selleckchem.com/products/ag-881.html

$$$$
NCT-503.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (656)
656

>  <Formula> (656)
C20H23F3N4S

>  <MolWeight> (656)
408.4836296

>  <Cat> (656)
S8619

>  <Name> (656)
NCT-503

>  <Synonyms> (656)
N/A

>  <Target> (656)
PHGDH

>  <Form> (656)
free base

>  <CAS> (656)
1916571-90-8

>  <URL> (656)
http://www.selleckchem.com/products/nct-503.html

$$$$
Azoramide.cdx
csChFnd80/03281910262D

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UPR

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free base

>  <CAS> (657)
932986-18-0

>  <URL> (657)
http://www.selleckchem.com/products/azoramide.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/03281910262D

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>  <Name> (658)
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>  <Target> (658)
SGLT2 

>  <Form> (658)
free base

>  <CAS> (658)
761423-87-4

>  <URL> (658)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
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M  END
>  <Mol_ID> (659)
659

>  <Formula> (659)
C92H120N24O26S

>  <MolWeight> (659)
2010.1474

>  <Cat> (659)
S8601

>  <Name> (659)
CP2

>  <Synonyms> (659)
N/A

>  <Target> (659)
KDM4C,KDM4A

>  <Form> (659)
free base

>  <CAS> (659)
No

>  <URL> (659)
http://www.selleckchem.com/products/cp2.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (660)
660

>  <Formula> (660)
C20H18N4O2S2

>  <MolWeight> (660)
410.51252

>  <Cat> (660)
S8588

>  <Name> (660)
ACSS2 inhibitor

>  <Synonyms> (660)
N/A

>  <Target> (660)
ACSS2

>  <Form> (660)
free base

>  <CAS> (660)
508186-14-9

>  <URL> (660)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/03281910262D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (661)
661

>  <Formula> (661)
C19H16ClNO3

>  <MolWeight> (661)
341.78824

>  <Cat> (661)
S8335

>  <Name> (661)
PF-06409577

>  <Synonyms> (661)
N/A

>  <Target> (661)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (661)
free base

>  <CAS> (661)
1467057-23-3

>  <URL> (661)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/03281910262D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (662)
662

>  <Formula> (662)
C18H19NO2S2

>  <MolWeight> (662)
345.47896

>  <Cat> (662)
S8616

>  <Name> (662)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (662)
N/A

>  <Target> (662)
PKM2

>  <Form> (662)
free base

>  <CAS> (662)
94164-88-2

>  <URL> (662)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
ACY-738.cdx
csChFnd80/03281910262D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
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ACY-738

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N/A

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HDAC6

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free base

>  <CAS> (663)
1375465-91-0

>  <URL> (663)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3738 Travoprost.cdx
csChFnd80/03281910262D

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>  <Cat> (664)
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Travoprost

>  <Synonyms> (664)
Travoprostum

>  <Target> (664)
 Prostaglandin F receptor

>  <Form> (664)
free base

>  <CAS> (664)
157283-68-6

>  <URL> (664)
http://www.selleckchem.com/products/travoprost.html

$$$$
S3736 Fondaparinux Sodium.cdx
csChFnd80/03281910262D

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 34 16  1  0  0  0  0
 17 46  1  0  0  0  0
 60 17  1  0  0  0  0
 71 17  2  0  0  0  0
 18 47  1  0  0  0  0
 59 18  1  0  0  0  0
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 75 22  2  0  0  0  0
 78 22  2  0  0  0  0
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 73 23  2  0  0  0  0
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 74 24  2  0  0  0  0
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 29 25  1  0  0  0  0
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 28 27  1  0  0  0  0
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 29 86  1  1  0  0  0
 30 87  1  6  0  0  0
 42 30  1  0  0  0  0
 33 35  1  0  0  0  0
 41 34  1  0  0  0  0
 35 51  1  6  0  0  0
 40 37  1  0  0  0  0
 37 50  1  1  0  0  0
 39 89  1  6  0  0  0
 40 39  1  0  0  0  0
 42 41  1  0  0  0  0
 41 52  1  6  0  0  0
 42 88  1  1  0  0  0
 79 48  1  0  0  0  0
 82 48  2  0  0  0  0
 80 49  1  0  0  0  0
 81 49  2  0  0  0  0
 54 50  1  0  0  0  0
 53 51  1  0  0  0  0
 55 52  1  0  0  0  0
 90 89  1  0  0  0  0
 17101  2  0  0  0  0
M  END
>  <Mol_ID> (665)
665

>  <Formula> (665)
C31H43N3Na10O49S8

>  <MolWeight> (665)
1728.08152

>  <Cat> (665)
S3736

>  <Name> (665)
Fondaparinux Sodium

>  <Synonyms> (665)
Natural heparin pentasaccharide Sodium

>  <Target> (665)
Factor Xa

>  <Form> (665)
decasodium salt

>  <CAS> (665)
114870-03-0

>  <URL> (665)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$
S3749 Calcium gluconate.cdx
csChFnd80/03281910262D

 28 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.1521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5600    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3475    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3475    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1351    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7102    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.5549    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (666)
666

>  <Formula> (666)
C12H24CaO15

>  <MolWeight> (666)
448.38796

>  <Cat> (666)
S3749

>  <Name> (666)
Calcium gluconate

>  <Synonyms> (666)
Calcarea gluconica, Calcium gluconate anhydrous, Calcium D-gluconate, Calciofon, Glucobiogen

>  <Target> (666)
Others

>  <Form> (666)
calcium salt, hydrate

>  <CAS> (666)
66905-23-5

>  <URL> (666)
http://www.selleckchem.com/products/calcium-gluconate.html

$$$$
PF-06840003.cdx
csChFnd80/03281910262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    2.6555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5785    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (667)
667

>  <Formula> (667)
C12H9FN2O2

>  <MolWeight> (667)
232.2104632

>  <Cat> (667)
S8657

>  <Name> (667)
PF-06840003

>  <Synonyms> (667)
EOS200271

>  <Target> (667)
IDO-1

>  <Form> (667)
free base

>  <CAS> (667)
198474-05-4

>  <URL> (667)
http://www.selleckchem.com/products/pf-06840003.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/03281910262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.3816    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    3.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    1.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    5.1694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4087    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    7.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    5.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    4.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8810    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    5.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (668)
668

>  <Formula> (668)
C10H11N5O4

>  <MolWeight> (668)
265.22544

>  <Cat> (668)
S8608

>  <Name> (668)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (668)
N/A

>  <Target> (668)
AdoHcy hydrolase

>  <Form> (668)
free base

>  <CAS> (668)
34240-05-6

>  <URL> (668)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
3PO.cdx
csChFnd80/03281910262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
M  END
>  <Mol_ID> (669)
669

>  <Formula> (669)
C13H10N2O

>  <MolWeight> (669)
210.2313

>  <Cat> (669)
S7639

>  <Name> (669)
3PO

>  <Synonyms> (669)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (669)
PFKFB3

>  <Form> (669)
free base

>  <CAS> (669)
18550-98-6

>  <URL> (669)
http://www.selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/03281910262D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.1419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (670)
670

>  <Formula> (670)
C4H6N2

>  <MolWeight> (670)
82.10384

>  <Cat> (670)
S5146

>  <Name> (670)
3-Methylpyrazole

>  <Synonyms> (670)
3-MP

>  <Target> (670)
Others

>  <Form> (670)
free base

>  <CAS> (670)
1453-58-3

>  <URL> (670)
http://www.selleckchem.com/products/3-methylpyrazole.html

$$$$

csChFnd80/03281910262D

  1  0  0  0  0  0  0  0  0  0999 V2000
   22.5250  -19.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (671)
671

>  <Formula> (671)
R

>  <Cat> (671)
S5149

>  <Name> (671)
Soybean isoflavones

>  <Synonyms> (671)
N/A

>  <Target> (671)
Others

>  <CAS> (671)
No

>  <URL> (671)
http://www.selleckchem.com/products/soybean-isoflavones.html

$$$$
S5121 Phytol.cdx
csChFnd80/03281910262D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (672)
672

>  <Formula> (672)
C20H40O

>  <MolWeight> (672)
296.531

>  <Cat> (672)
S5121

>  <Name> (672)
Phytol

>  <Synonyms> (672)
trans-Phytol

>  <Target> (672)
PPAR¦Á

>  <Form> (672)
free base

>  <CAS> (672)
150-86-7

>  <URL> (672)
http://www.selleckchem.com/products/phytol.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/03281910262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (673)
673

>  <Formula> (673)
C10H18O

>  <MolWeight> (673)
154.24932

>  <Cat> (673)
S3761

>  <Name> (673)
Eucalyptol

>  <Synonyms> (673)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (673)
Others

>  <Form> (673)
free base

>  <CAS> (673)
470-82-6

>  <URL> (673)
http://www.selleckchem.com/products/eucalyptol.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (674)
674

>  <Formula> (674)
C9H8O

>  <MolWeight> (674)
132.15922

>  <Cat> (674)
S3763

>  <Name> (674)
Cinnamaldehyde

>  <Synonyms> (674)
N/A

>  <Target> (674)
TRPA1

>  <Form> (674)
free base

>  <CAS> (674)
14371-10-9

>  <URL> (674)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3752 isoleucine.cdx
csChFnd80/03281910262D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (675)
675

>  <Formula> (675)
C6H13NO2

>  <MolWeight> (675)
131.17292

>  <Cat> (675)
S3752

>  <Name> (675)
isoleucine

>  <Synonyms> (675)
Ile

>  <Target> (675)
Others

>  <Form> (675)
free base

>  <CAS> (675)
73-32-5

>  <URL> (675)
http://www.selleckchem.com/products/isoleucine.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/03281910262D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (676)
676

>  <Formula> (676)
C6H13NO2

>  <MolWeight> (676)
131.17292

>  <Cat> (676)
S3753

>  <Name> (676)
L-Leucine

>  <Synonyms> (676)
(S)-Leucine, Leu

>  <Target> (676)
Others

>  <Form> (676)
free base

>  <CAS> (676)
61-90-5

>  <URL> (676)
http://www.selleckchem.com/products/l-leucine.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/03281910262D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (677)
677

>  <Formula> (677)
C30H26O13

>  <MolWeight> (677)
594.51964

>  <Cat> (677)
S5105

>  <Name> (677)
Proanthocyanidins

>  <Synonyms> (677)
condensed tannins

>  <Target> (677)
others

>  <Form> (677)
free base

>  <CAS> (677)
20347-71-1

>  <URL> (677)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/03281910262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (678)
678

>  <Formula> (678)
C5H10N2O3

>  <MolWeight> (678)
146.1445

>  <Cat> (678)
S3963

>  <Name> (678)
DL-Glutamine

>  <Synonyms> (678)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (678)
Others

>  <Form> (678)
free base

>  <CAS> (678)
1825942

>  <URL> (678)
http://www.selleckchem.com/products/dl-glutamine.html

$$$$
S3681.cdx
csChFnd80/03281910262D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1163    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    5.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1595    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5979    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0076    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    2.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4460    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1929    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8651    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3036    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (679)
679

>  <Formula> (679)
C31H52O3

>  <MolWeight> (679)
472.74278

>  <Cat> (679)
S3681

>  <Name> (679)
Vitamin E Acetate

>  <Synonyms> (679)
Tocopherol acetate

>  <Target> (679)
Others

>  <Form> (679)
free base

>  <CAS> (679)
58-95-7

>  <URL> (679)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/03281910262D

 11  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.3690    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (680)
680

>  <Formula> (680)
C6H14ClNO2S

>  <MolWeight> (680)
199.69886

>  <Cat> (680)
S4811

>  <Name> (680)
VitaMin U

>  <Synonyms> (680)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (680)
Others

>  <Form> (680)
chloride

>  <CAS> (680)
582174

>  <URL> (680)
http://www.selleckchem.com/products/vitamin-u.html

$$$$
S5157 Thymol.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (681)
681

>  <Formula> (681)
C10H14O

>  <MolWeight> (681)
150.21756

>  <Cat> (681)
S5157

>  <Name> (681)
Thymol

>  <Synonyms> (681)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (681)
Others

>  <Form> (681)
free base

>  <CAS> (681)
89-83-8

>  <URL> (681)
http://www.selleckchem.com/products/thymol.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/03281910262D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0831    2.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3191    3.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8888    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0831    1.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3401    5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6321    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8888    5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    5.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1179    5.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4657    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4654    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    6.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1179    7.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4548    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8528    8.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496    8.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6688    9.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    7.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0932   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   11.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   11.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   11.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9720   13.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0419   10.4964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9504    4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    2.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    2.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7608    3.3119    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   17.2400   10.5307    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.0321    5.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (682)
682

>  <Formula> (682)
C26H44NNaO7RS

>  <MolWeight> (682)
537.68483

>  <Cat> (682)
S5130

>  <Name> (682)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (682)
Sodium taurocholate hydrate

>  <Target> (682)
Others

>  <Form> (682)
sodium salt, hydrate

>  <CAS> (682)
345909-26-4

>  <URL> (682)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/03281910262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (683)
683

>  <Formula> (683)
C29H35N7O

>  <MolWeight> (683)
497.6345

>  <Cat> (683)
S8557

>  <Name> (683)
IDO inhibitor 1

>  <Synonyms> (683)
N/A

>  <Target> (683)
IDO

>  <Form> (683)
free base

>  <CAS> (683)
1668565-74-9

>  <URL> (683)
http://www.selleckchem.com/products/mucic-acid.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/03281910262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (684)
684

>  <Formula> (684)
C11H19NO9

>  <MolWeight> (684)
309.26986

>  <Cat> (684)
S4792

>  <Name> (684)
N-Acetylneuraminic acid

>  <Synonyms> (684)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (684)
Others

>  <Form> (684)
free base

>  <CAS> (684)
131-48-6

>  <URL> (684)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/03281910262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (685)
685

>  <Formula> (685)
C6H13N3O3

>  <MolWeight> (685)
175.18572

>  <Cat> (685)
S5124

>  <Name> (685)
DL-Citrulline

>  <Synonyms> (685)
Citrulline

>  <Target> (685)
Others

>  <Form> (685)
free base

>  <CAS> (685)
627-77-0

>  <URL> (685)
http://www.selleckchem.com/products/dl-citrulline.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/03281910262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (686)
686

>  <Formula> (686)
C14H8O2

>  <MolWeight> (686)
208.21212

>  <Cat> (686)
S5168

>  <Name> (686)
Anthraquinone

>  <Synonyms> (686)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (686)
Others

>  <Form> (686)
free base

>  <CAS> (686)
84-65-1

>  <URL> (686)
http://www.selleckchem.com/products/anthraquinone.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/03281910262D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    4.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   10.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    8.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    9.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   10.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760    8.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826   11.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2927   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6151   13.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   13.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   13.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
 16 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (687)
687

>  <Formula> (687)
C33H36N4O6

>  <MolWeight> (687)
584.66214

>  <Cat> (687)
S5116

>  <Name> (687)
Bilibubin

>  <Synonyms> (687)
N/A

>  <Target> (687)
Others

>  <Form> (687)
free base

>  <CAS> (687)
635-65-4

>  <URL> (687)
http://www.selleckchem.com/products/bilibubin.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/03281910262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (688)
688

>  <Formula> (688)
C20H30O2

>  <MolWeight> (688)
302.451

>  <Cat> (688)
S5122

>  <Name> (688)
Abietic Acid

>  <Synonyms> (688)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (688)
PPAR¦Ã,5-lipoxygenase

>  <Form> (688)
free base

>  <CAS> (688)
514-10-3

>  <URL> (688)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/03281910262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1199    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1200    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9078    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3325    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 11  7  2  0  0  0  0
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 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 26 15  1  0  0  0  0
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 29 16  1  0  0  0  0
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 28 18  1  0  0  0  0
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 25 22  1  0  0  0  0
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 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (689)
689

>  <Formula> (689)
C25H39NO3

>  <MolWeight> (689)
401.58206

>  <Cat> (689)
S4930

>  <Name> (689)
Cetilistat

>  <Synonyms> (689)
ATL962

>  <Target> (689)
pancreatic lipase

>  <Form> (689)
free base

>  <CAS> (689)
282526-98-1

>  <URL> (689)
http://www.selleckchem.com/products/cetilistat.html

$$$$
S5030 Dihydralazine sulphate.cdx
csChFnd80/03281910262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819    2.2051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819    3.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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M  END
>  <Mol_ID> (690)
690

>  <Formula> (690)
C8H12N6O4S

>  <MolWeight> (690)
288.28368

>  <Cat> (690)
S5030

>  <Name> (690)
Dihydralazine sulphate

>  <Synonyms> (690)
Nepresol; Depressan; 1,4-Dihydrazinophthalazine sulfate; Hydralazine sulfate

>  <Target> (690)
Others

>  <CAS> (690)
7327-87-9

>  <URL> (690)
http://selleckchem.com/products/dihydralazine-sulphate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/03281910262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  7 10  1  0  0  0  0
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 10 15  1  0  0  0  0
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 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (691)
691

>  <Formula> (691)
C13H16N4O2

>  <MolWeight> (691)
260.29174

>  <Cat> (691)
S5200

>  <Name> (691)
Diaveridine

>  <Synonyms> (691)
AI3-23935, CCRIS-3784

>  <Target> (691)
DHFR

>  <Form> (691)
free base

>  <CAS> (691)
5355-16-8

>  <URL> (691)
http://selleckchem.com/products/diaveridine.html

$$$$
SR-18292.cdx
csChFnd80/03281910262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 10 12  1  0  0  0  0
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 10 14  1  0  0  0  0
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 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (692)
692

>  <Formula> (692)
C23H30N2O2

>  <MolWeight> (692)
366.4965

>  <Cat> (692)
S8528

>  <Name> (692)
SR-18292

>  <Synonyms> (692)
N/A

>  <Target> (692)
Others

>  <Form> (692)
free base

>  <CAS> (692)
2095432-55-4

>  <URL> (692)
http://selleckchem.com/products/sr-18292.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/03281910262D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    3.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    3.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    4.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3819    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 12  2  1  0  0  0  0
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  5  3  2  0  0  0  0
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 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 20  8  2  0  0  0  0
 21 10  1  0  0  0  0
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 14 11  2  0  0  0  0
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 27 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  1  0  0  0
M  END
>  <Mol_ID> (693)
693

>  <Formula> (693)
C16H15F6N5O

>  <MolWeight> (693)
407.3136192

>  <Cat> (693)
S5079

>  <Name> (693)
Sitagliptin

>  <Synonyms> (693)
MK-0431

>  <Target> (693)
DPP-4

>  <Form> (693)
free base

>  <CAS> (693)
486460-32-6

>  <URL> (693)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/03281910262D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (694)
694

>  <Formula> (694)
C22H42N4O8S2

>  <MolWeight> (694)
554.72088

>  <Cat> (694)
S5220

>  <Name> (694)
D-Pantethine

>  <Synonyms> (694)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (694)
Vitamin

>  <Form> (694)
free base

>  <CAS> (694)
16816-67-4

>  <URL> (694)
http://selleckchem.com/products/d-pantethine.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (695)
695

>  <Formula> (695)
C19H14ClNO4

>  <MolWeight> (695)
355.77176

>  <Cat> (695)
S5249

>  <Name> (695)
Coptisine chloride

>  <Synonyms> (695)
Q-100696, NSC-119754

>  <Target> (695)
Others

>  <Form> (695)
chloride 

>  <CAS> (695)
6020-18-4

>  <URL> (695)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
kira6.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (696)
696

>  <Formula> (696)
C28H25F3N6O

>  <MolWeight> (696)
518.5329096

>  <Cat> (696)
S8658

>  <Name> (696)
kira6

>  <Synonyms> (696)
N/A

>  <Target> (696)
Others

>  <CAS> (696)
1589527-65-0

>  <URL> (696)
http://selleckchem.com/products/kira6.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (697)
697

>  <Formula> (697)
C25H34F2O5

>  <MolWeight> (697)
452.5312664

>  <Cat> (697)
S4851

>  <Name> (697)
Tafluprost

>  <Synonyms> (697)
AFP-168

>  <Target> (697)
Others

>  <CAS> (697)
209860-87-7

>  <URL> (697)
http://selleckchem.com/products/tafluprost.html

$$$$
S4941 Farnesol.cdx
csChFnd80/03281910262D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (698)
698

>  <Formula> (698)
C15H26O

>  <MolWeight> (698)
222.36634

>  <Cat> (698)
S4941

>  <Name> (698)
Farnesol

>  <Synonyms> (698)
N/A

>  <Target> (698)
Others

>  <Form> (698)
free base

>  <CAS> (698)
4602-84-0

>  <URL> (698)
http://selleckchem.com/products/farnesol.html

$$$$
KPT-9274.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (699)
699

>  <Formula> (699)
C35H29F3N4O3

>  <MolWeight> (699)
610.6249696

>  <Cat> (699)
S8444

>  <Name> (699)
KPT-9274

>  <Synonyms> (699)
N/A

>  <Target> (699)
NAMPT,PAK

>  <Form> (699)
free base

>  <CAS> (699)
1643913-93-2

>  <URL> (699)
http://selleckchem.com/products/kpt-9274.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/03281910262D

 14 12  0  0  0  0  0  0  0  0999 V2000
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    5.1933    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1933    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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M  END
>  <Mol_ID> (700)
700

>  <Formula> (700)
C5H16N4O4S

>  <MolWeight> (700)
228.26994

>  <Cat> (700)
S4962

>  <Name> (700)
Agmatine sulfate

>  <Synonyms> (700)
N/A

>  <Target> (700)
NOS

>  <CAS> (700)
2482-00-0

>  <URL> (700)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
S5082VitaminK2.cdx
csChFnd80/03281910262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (701)
701

>  <Formula> (701)
C31H40O2

>  <MolWeight> (701)
444.6481

>  <Cat> (701)
S5082

>  <Name> (701)
 Vitamin K2

>  <Synonyms> (701)
menaquinone

>  <Target> (701)
Vitamin

>  <Form> (701)
free base

>  <CAS> (701)
863-61-6

>  <URL> (701)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/03281910262D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (702)
702

>  <Formula> (702)
C20H20N8Na2O5

>  <MolWeight> (702)
498.40294

>  <Cat> (702)
S5097

>  <Name> (702)
Methotrexate disodium

>  <Synonyms> (702)
N/A

>  <Target> (702)
DHFR,Dehydrogenase

>  <Form> (702)
disodium salt

>  <CAS> (702)
7413-34-5

>  <URL> (702)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S1151 Ibutamoren mesylate.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (703)
703

>  <Formula> (703)
C28H40N4O8S2

>  <MolWeight> (703)
624.7692

>  <Cat> (703)
S1151

>  <Name> (703)
Ibutamoren mesylate

>  <Form> (703)
mesylate

>  <CAS> (703)
159752-10-0

$$$$
S3880 Schisantherin A.cdx
csChFnd80/03281910262D

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    4.0001    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9898    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    2.3949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7595    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    7.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (704)
704

>  <Formula> (704)
C30H32O9

>  <MolWeight> (704)
536.56968

>  <Cat> (704)
S3880

>  <Name> (704)
Schisantherin A

>  <Synonyms> (704)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (704)
OX Receptor

>  <Form> (704)
free base

>  <CAS> (704)
58546-56-8

>  <URL> (704)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S4890 Bifendate.cdx
csChFnd80/03281910262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (705)
705

>  <Formula> (705)
C20H18O10

>  <MolWeight> (705)
418.35092

>  <Cat> (705)
S4890

>  <Name> (705)
Bifendate

>  <Synonyms> (705)
N/A

>  <Target> (705)
Reverse Transcriptase

>  <Form> (705)
free base

>  <CAS> (705)
73536-69-3

>  <URL> (705)
http://selleckchem.com/products/bifendate.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/03281910262D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (706)
706

>  <Formula> (706)
C13H18N2O6

>  <MolWeight> (706)
298.29182

>  <Cat> (706)
S5060

>  <Name> (706)
 Metadoxine

>  <Synonyms> (706)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (706)
Others

>  <Form> (706)
salt

>  <CAS> (706)
74536-44-0

>  <URL> (706)
http://selleckchem.com/products/metadoxine.html

$$$$
S5273 Canrenone.cdx
csChFnd80/03281910262D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (707)
707

>  <Formula> (707)
C22H28O3

>  <MolWeight> (707)
340.45592

>  <Cat> (707)
S5273

>  <Name> (707)
Canrenone

>  <Synonyms> (707)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (707)
Others

>  <Form> (707)
free base

>  <CAS> (707)
976-71-6

>  <URL> (707)
http://selleckchem.com/products/canrenone.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/03281910262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (708)
709

>  <Formula> (708)
C10H16N5O8P

>  <MolWeight> (708)
365.236501

>  <Cat> (708)
S5284

>  <Name> (708)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (708)
5'-Adenylic acid, 5'-AMP

>  <Target> (708)
AMPK

>  <Form> (708)
hydrate 

>  <CAS> (708)
18422-05-4

>  <URL> (708)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/03281910262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (709)
710

>  <Formula> (709)
C8H10NO6P

>  <MolWeight> (709)
247.141861

>  <Cat> (709)
S5311

>  <Name> (709)
Pyridoxal phosphate

>  <Synonyms> (709)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (709)
Vitamin

>  <Form> (709)
free base

>  <CAS> (709)
54-47-7

>  <URL> (709)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5474 Dibenzoyl Thiamine.cdx
csChFnd80/03281910262D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (710)
711

>  <Formula> (710)
C26H26N4O4S

>  <MolWeight> (710)
490.57404

>  <Cat> (710)
S5474

>  <Name> (710)
Dibenzoyl Thiamine

>  <Synonyms> (710)
Bentiamine|O,S-Dibenzoylthiamine

>  <Target> (710)
Vitamin

>  <Form> (710)
free base

>  <CAS> (710)
299-88-7

>  <URL> (710)
http://selleckchem.com/products/dibenzoyl-thiamine.html

$$$$
S5218 Iodixanol.cdx
csChFnd80/03281910262D

 62 63  0  0  0  0  0  0  0  0999 V2000
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    0.7000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6116    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6116    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2488    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 31 39  2  0  0  0  0
 31 40  1  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 35 43  1  0  0  0  0
 37 44  1  0  0  0  0
 39 45  1  0  0  0  0
 39 46  1  0  0  0  0
 41 47  1  0  0  0  0
 41 45  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 47 51  1  0  0  0  0
 47 52  2  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 59 62  1  0  0  0  0
M  END
>  <Mol_ID> (711)
712

>  <Formula> (711)
C35H44I6N6O15

>  <MolWeight> (711)
1550.18188

>  <Cat> (711)
S5218

>  <Name> (711)
Iodixanol

>  <Synonyms> (711)
N/A

>  <Target> (711)
Others

>  <Form> (711)
free base

>  <CAS> (711)
92339-11-2

>  <URL> (711)
http://selleckchem.com/products/iodixanol.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/03281910262D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (712)
713

>  <Formula> (712)
C13H11N2NaO2

>  <MolWeight> (712)
250.22841

>  <Cat> (712)
S5252

>  <Name> (712)
Ozagrel sodium

>  <Synonyms> (712)
KCT-0809, Cataclot, Xanbo 

>  <Target> (712)
Thrombin

>  <CAS> (712)
189224-26-8

>  <URL> (712)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2184    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (713)
714

>  <Formula> (713)
C8H9NO2

>  <MolWeight> (713)
151.16256

>  <Cat> (713)
S5449

>  <Name> (713)
3-Methoxybenzamide

>  <Synonyms> (713)
3-MBA

>  <Target> (713)
Transferase

>  <Form> (713)
free base

>  <CAS> (713)
5813-86-5

>  <URL> (713)
http://selleckchem.com/products/3-methoxybenzamide.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/03281910262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (714)
715

>  <Formula> (714)
C21H28O2

>  <MolWeight> (714)
312.44582

>  <Cat> (714)
S3792

>  <Name> (714)
Guggulsterone E&Z

>  <Synonyms> (714)
N/A

>  <Target> (714)
FXR

>  <Form> (714)
free base

>  <CAS> (714)
95975-55-6

>  <URL> (714)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5072 Rosuvastatin.cdx
csChFnd80/03281910262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  1  0  0  0
M  END
>  <Mol_ID> (715)
716

>  <Formula> (715)
C22H28FN3O6S

>  <MolWeight> (715)
481.5376232

>  <Cat> (715)
S5072

>  <Name> (715)
Rosuvastatin

>  <Synonyms> (715)
N/A

>  <Target> (715)
HMG-CoA Reductase

>  <CAS> (715)
287714-41-4

>  <URL> (715)
http://selleckchem.com/products/rosuvastatin.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/03281910262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (716)
717

>  <Formula> (716)
C14H10F3NO5

>  <MolWeight> (716)
329.2281096

>  <Cat> (716)
S5325

>  <Name> (716)
Nitisinone

>  <Synonyms> (716)
N/A

>  <Target> (716)
Others

>  <Form> (716)
free base

>  <CAS> (716)
104206-65-7

>  <URL> (716)
http://selleckchem.com/products/nitisinone.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/03281910262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (717)
718

>  <Formula> (717)
C15H11ClFN3O2

>  <MolWeight> (717)
319.7181432

>  <Cat> (717)
S5329

>  <Name> (717)
FAAH-IN-2

>  <Synonyms> (717)
N/A

>  <Target> (717)
FAAH

>  <Form> (717)
free base

>  <CAS> (717)
184475-71-6

>  <URL> (717)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/03281910262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (718)
719

>  <Formula> (718)
C15H10O3

>  <MolWeight> (718)
238.2381

>  <Cat> (718)
S5380

>  <Name> (718)
7-Hydroxyflavone

>  <Synonyms> (718)
N/A

>  <Form> (718)
free base

>  <CAS> (718)
6665-86-7 

>  <URL> (718)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (719)
720

>  <Formula> (719)
C8H8O3

>  <MolWeight> (719)
152.14732

>  <Cat> (719)
S5425

>  <Name> (719)
Phenylglyoxal hydrate

>  <Synonyms> (719)
1-Phenylethanedione hydrate

>  <Target> (719)
Dehydrogenase

>  <Form> (719)
free base

>  <CAS> (719)
1075-06-5

>  <URL> (719)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5429 Diallyl sulfide.cdx
csChFnd80/03281910262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6624    0.6873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (720)
721

>  <Formula> (720)
C6H10S

>  <MolWeight> (720)
114.2086

>  <Cat> (720)
S5429

>  <Name> (720)
Diallyl sulfide

>  <Synonyms> (720)
Allyl Sulfide

>  <Target> (720)
P450 (e.g. CYP17)

>  <Form> (720)
free base

>  <CAS> (720)
592-88-1

>  <URL> (720)
http://selleckchem.com/products/diallyl-sulfide.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/03281910262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (721)
722

>  <Formula> (721)
C15H25NO3

>  <MolWeight> (721)
267.3639

>  <Cat> (721)
S5430

>  <Name> (721)
Metoprolol

>  <Synonyms> (721)
N/A

>  <Target> (721)
Adrenergic Receptor

>  <Form> (721)
free base

>  <CAS> (721)
51384-51-1

>  <URL> (721)
http://selleckchem.com/products/metoprolol.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/03281910262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (722)
723

>  <Formula> (722)
C20H19NO8S

>  <MolWeight> (722)
433.43176

>  <Cat> (722)
S5440

>  <Name> (722)
Berberine Sulfate

>  <Synonyms> (722)
Umbellatine Sulfate

>  <Target> (722)
Anti-infection

>  <Form> (722)
sulfate 

>  <CAS> (722)
633-66-9

>  <URL> (722)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5444 4-Bromo-3-hydroxybenzoic acid.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2108    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3944    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    5.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (723)
724

>  <Formula> (723)
C7H5BrO3

>  <MolWeight> (723)
217.0168

>  <Cat> (723)
S5444

>  <Name> (723)
4-Bromo-3-hydroxybenzoic acid

>  <Synonyms> (723)
N/A

>  <Target> (723)
Decarboxylase

>  <Form> (723)
free base

>  <CAS> (723)
14348-38-0

>  <URL> (723)
http://selleckchem.com/products/4-bromo-3-hydroxybenzoic-acid.html

$$$$
S5465 Morroniside.cdx
csChFnd80/03281910262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (724)
725

>  <Formula> (724)
C17H26O11

>  <MolWeight> (724)
406.38174

>  <Cat> (724)
S5465

>  <Name> (724)
Morroniside

>  <Synonyms> (724)
N/A

>  <Target> (724)
Others

>  <Form> (724)
free base

>  <CAS> (724)
25406-64-8

>  <URL> (724)
http://selleckchem.com/products/morroniside.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/03281910262D

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2084    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    7.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    8.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    7.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    8.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129    9.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213   10.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    5.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0709    3.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    2.1042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2740    1.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4951    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4968    3.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7052    4.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143    3.4988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9117    2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    1.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3426    2.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3435    3.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    4.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5510    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5519    4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
  8 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  6  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 32 28  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (725)
726

>  <Formula> (725)
C27H30O15

>  <MolWeight> (725)
594.5181

>  <Cat> (725)
S5468

>  <Name> (725)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (725)
Kaempferol 3-neohesperidoside

>  <Target> (725)
Others

>  <Form> (725)
salt

>  <CAS> (725)
40437-72-7

>  <URL> (725)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5496 Guanethidine Monosulfate.cdx
csChFnd80/03281910262D

 19 18  0  0  0  0  0  0  0  0999 V2000
   13.1603    2.0488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7603    2.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    3.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681    3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (726)
727

>  <Formula> (726)
C10H24N4O4S

>  <MolWeight> (726)
296.38696

>  <Cat> (726)
S5496

>  <Name> (726)
Guanethidine Monosulfate

>  <Synonyms> (726)
N/A

>  <Target> (726)
Others

>  <Form> (726)
sulfate 

>  <CAS> (726)
645-43-2

>  <URL> (726)
http://selleckchem.com/products/guanethidine-monosulfate.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/03281910262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (727)
728

>  <Formula> (727)
C14H8O9

>  <MolWeight> (727)
320.20792

>  <Cat> (727)
S5516

>  <Name> (727)
Ellagic Acid hydrate

>  <Synonyms> (727)
N/A

>  <Target> (727)
Casein Kinase

>  <Form> (727)
monohydrate 

>  <CAS> (727)
 314041-08-2

>  <URL> (727)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5518 D-Glucose 6-phosphate disodium salt.cdx
csChFnd80/03281910262D

 18 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3995    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2032    2.8015    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.7657    0.8327    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (728)
729

>  <Formula> (728)
C6H11Na2O9P

>  <MolWeight> (728)
304.099441

>  <Cat> (728)
S5518

>  <Name> (728)
D-Glucose 6-phosphate disodium salt

>  <Synonyms> (728)
N/A

>  <Target> (728)
Others

>  <Form> (728)
disodium salt

>  <CAS> (728)
3671-99-6

>  <URL> (728)
http://selleckchem.com/products/d-glucose-6-phosphate-disodium-salt.html

$$$$
S5529 Galangin.cdx
csChFnd80/03281910262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (729)
730

>  <Formula> (729)
C15H10O5

>  <MolWeight> (729)
270.2369

>  <Cat> (729)
S5529

>  <Name> (729)
Galangin

>  <Synonyms> (729)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (729)
P450 (e.g. CYP17)

>  <Form> (729)
free base

>  <CAS> (729)
548-83-4

>  <URL> (729)
http://selleckchem.com/products/galangin.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/03281910262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (730)
731

>  <Formula> (730)
C3H7NO3

>  <MolWeight> (730)
105.09258

>  <Cat> (730)
S5545

>  <Name> (730)
DL-Serine

>  <Synonyms> (730)
N/A

>  <Target> (730)
PKM

>  <CAS> (730)
302-84-1

>  <URL> (730)
http://selleckchem.com/products/dl-serine.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/03281910262D

 16 14  0  0  0  0  0  0  0  0999 V2000
    9.6333    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0335    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (731)
732

>  <Formula> (731)
C9H16NNaO5

>  <MolWeight> (731)
241.21681

>  <Cat> (731)
S5558

>  <Name> (731)
D-Pantothenate Sodium

>  <Synonyms> (731)
N/A

>  <Target> (731)
Vitamin

>  <Form> (731)
sodium salt

>  <CAS> (731)
867-81-2

>  <URL> (731)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/03281910262D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153    7.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5398    7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 11 12  2  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (732)
733

>  <Formula> (732)
C24H35ClO9

>  <MolWeight> (732)
502.9823

>  <Cat> (732)
S5566

>  <Name> (732)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (732)
N/A

>  <Target> (732)
SGLT

>  <Form> (732)
monohydrate

>  <CAS> (732)
960404-48-2

>  <URL> (732)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/03281910262D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (733)
734

>  <Formula> (733)
C4H8N2O3

>  <MolWeight> (733)
132.11792

>  <Cat> (733)
S5571

>  <Name> (733)
L-Asparagine

>  <Synonyms> (733)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (733)
Others

>  <Form> (733)
free base

>  <CAS> (733)
70-47-3

>  <URL> (733)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/03281910262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (734)
735

>  <Formula> (734)
C9H14ClN3O5

>  <MolWeight> (734)
279.67756

>  <Cat> (734)
S5582

>  <Name> (734)
Cytarabine hydrochloride

>  <Synonyms> (734)
N/A

>  <Target> (734)
DNA/RNA Synthesis

>  <Form> (734)
hydrochloride 

>  <CAS> (734)
69-74-9

>  <URL> (734)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/03281910262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (735)
736

>  <Formula> (735)
C3H7NO2S

>  <MolWeight> (735)
121.15818

>  <Cat> (735)
S5635

>  <Name> (735)
L-cysteine

>  <Synonyms> (735)
N/A

>  <Target> (735)
Others

>  <Form> (735)
free base

>  <CAS> (735)
 52-90-4

>  <URL> (735)
http://selleckchem.com/products/l-cysteine.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/03281910262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (736)
737

>  <Formula> (736)
C20H18O6

>  <MolWeight> (736)
354.35332

>  <Cat> (736)
S3934

>  <Name> (736)
Acetyl Resveratrol

>  <Synonyms> (736)
N/A

>  <Target> (736)
Sirt12

>  <Form> (736)
free base

>  <CAS> (736)
42206-94-0

>  <URL> (736)
http://selleckchem.com/products/.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/03281910262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.8006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (737)
738

>  <Formula> (737)
C6H8N2O2S

>  <MolWeight> (737)
172.20492

>  <Cat> (737)
S4998

>  <Name> (737)
2-Aminobenzenesulfonamide

>  <Synonyms> (737)
Orthanilamide

>  <Target> (737)
DHPS

>  <CAS> (737)
3306-62-5

>  <URL> (737)
http://selleckchem.com/products/.html

$$$$
S5259 ¦Â-Nicotinamide Mononucleotide.cdx
csChFnd80/03281910262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8995    5.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8995    6.7878    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7437    4.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049    4.5713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1198    7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5883    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3357    5.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    8.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    8.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    2.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    9.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    9.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    8.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305   10.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    1.1321    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (738)
739

>  <Formula> (738)
C11H15N2O8P

>  <MolWeight> (738)
334.219161

>  <Cat> (738)
S5259

>  <Name> (738)
¦Â-Nicotinamide Mononucleotide

>  <Form> (738)
inner salt

>  <CAS> (738)
1094-61-7

$$$$
S5265 TBB.cdx
csChFnd80/03281910262D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.5909    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
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 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (739)
740

>  <Formula> (739)
C6HBr4N3

>  <MolWeight> (739)
434.70824

>  <Cat> (739)
S5265

>  <Name> (739)
TBB

>  <Synonyms> (739)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (739)
Casein Kinase

>  <CAS> (739)
17374-26-4

>  <URL> (739)
http://selleckchem.com/products/tbb.html

$$$$
S5357 Safinamide.cdx
csChFnd80/03281910262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5167    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9437    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (740)
741

>  <Formula> (740)
C17H19FN2O2

>  <MolWeight> (740)
302.3433632

>  <Cat> (740)
S5357

>  <Name> (740)
Safinamide

>  <Synonyms> (740)
EMD-1195686, PNU-15774E

>  <Target> (740)
MAO

>  <Form> (740)
free base

>  <CAS> (740)
133865-89-1

>  <URL> (740)
http://selleckchem.com/products/safinamide.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/03281910262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.0566    4.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    3.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
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  9  5  1  0  0  0  0
 14  6  1  0  0  0  0
  8  6  1  0  0  0  0
  7 14  2  0  0  0  0
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 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 10 23  1  1  0  0  0
 18 12  1  0  0  0  0
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 22 14  1  0  0  0  0
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 18 26  1  6  0  0  0
 21 19  2  0  0  0  0
 24 19  1  0  0  0  0
 28 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (741)
742

>  <Formula> (741)
C15H18N8O5

>  <MolWeight> (741)
390.35402

>  <Cat> (741)
S5358

>  <Name> (741)
Regadenoson

>  <Synonyms> (741)
CVT-3146, Lexiscan

>  <Target> (741)
Adenosine Receptor

>  <Form> (741)
free base

>  <CAS> (741)
313348-27-5  

>  <URL> (741)
http://selleckchem.com/products/regadenoson.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/03281910262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (742)
743

>  <Formula> (742)
C23H22ClN5O3

>  <MolWeight> (742)
451.90548

>  <Cat> (742)
S5388

>  <Name> (742)
Betrixaban

>  <Synonyms> (742)
PRT054021

>  <Target> (742)
factor Xa(fXa)

>  <Form> (742)
free base

>  <CAS> (742)
330942-05-7

>  <URL> (742)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/03281910262D

 40 41  0  0  0  0  0  0  0  0999 V2000
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 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (743)
744

>  <Formula> (743)
C27H26ClN5O7

>  <MolWeight> (743)
567.97764

>  <Cat> (743)
S5389

>  <Name> (743)
Betrixaban maleate

>  <Synonyms> (743)
N/A

>  <Target> (743)
factor Xa?(fXa)

>  <Form> (743)
maleate

>  <CAS> (743)
936539-80-9

>  <URL> (743)
http://selleckchem.com/products/.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/03281910262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (744)
745

>  <Formula> (744)
C22H25ClO7

>  <MolWeight> (744)
436.8827

>  <Cat> (744)
S5413

>  <Name> (744)
Ertugliflozin

>  <Synonyms> (744)
PF-04971729?

>  <Target> (744)
SGLT2

>  <Form> (744)
free base

>  <CAS> (744)
1210344-57-2

>  <URL> (744)
http://selleckchem.com/products/.html

$$$$
BMS-986205.cdx
csChFnd80/03281910262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (745)
746

>  <Formula> (745)
C24H24ClFN2O

>  <MolWeight> (745)
410.9115632

>  <Cat> (745)
S8629

>  <Synonyms> (745)
N/A

>  <Target> (745)
IDO1

>  <Form> (745)
free base

>  <CAS> (745)
1923833-60-6

>  <URL> (745)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/03281910262D

 51 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (746)
747

>  <Formula> (746)
C34H48N2O10S

>  <MolWeight> (746)
676.81732

>  <Cat> (746)
S5493

>  <Name> (746)
Atropine sulfate

>  <Synonyms> (746)
Sulfatropinol

>  <Target> (746)
Muscarinic AChR

>  <Form> (746)
sulfate 

>  <CAS> (746)
 55-48-1

>  <URL> (746)
http://selleckchem.com/products/.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (747)
748

>  <Formula> (747)
C44H44CaN2O8S4

>  <MolWeight> (747)
897.16676

>  <Cat> (747)
S5712

>  <Name> (747)
Zofenopril calcium

>  <Form> (747)
calcium salt

>  <CAS> (747)
81938-43-4 

$$$$
S5620 NSI-189.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (748)
749

>  <Formula> (748)
C22H30N4O

>  <MolWeight> (748)
366.4998

>  <Cat> (748)
S5620

>  <Name> (748)
NSI-189

>  <Form> (748)
free base

>  <CAS> (748)
1270138-40-3

$$$$
S4698 Vitamin K1.cdx
csChFnd80/03281910262D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (749)
750

>  <Formula> (749)
C31H46O2

>  <MolWeight> (749)
450.69574

>  <Cat> (749)
S4698

>  <Name> (749)
Vitamin K1

>  <Synonyms> (749)
N/A

>  <Target> (749)
Osteocalcin

>  <CAS> (749)
84-80-0

>  <URL> (749)
http://selleckchem.com/products/.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (750)
751

>  <Formula> (750)
C26H29N3O6

>  <MolWeight> (750)
479.52496

>  <Cat> (750)
S5255

>  <Name> (750)
Nicardipine

>  <Synonyms> (750)
YC-93

>  <Target> (750)
Others

>  <CAS> (750)
55985-32-5

>  <URL> (750)
http://selleckchem.com/products/.html

$$$$

csChFnd80/03281910262D

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M  END
>  <Mol_ID> (751)
752

>  <Formula> (751)
C98H138N24O33

>  <MolWeight> (751)
2180.28532

>  <Cat> (751)
P1004

>  <Name> (751)
Bivalirudin Trifluoroacetate

>  <Form> (751)
Trifluoroacetat

>  <CAS> (751)
128270-60-0

>  <URL> (751)
http://www.selleckchem.com/peptide/bivalirudin-trifluoroacetate.html

$$$$

csChFnd80/03281910262D

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M  END
>  <Mol_ID> (752)
753

>  <Formula> (752)
C35H49N11O9S2

>  <MolWeight> (752)
831.96186

>  <Cat> (752)
P1011

>  <Name> (752)
Eptifibatide Acetate

>  <Form> (752)
Acetate

>  <CAS> (752)
148031-34-9

$$$$

csChFnd80/03281910262D

239243  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (753)
754

>  <Formula> (753)
C145H240N44O48S2

>  <MolWeight> (753)
3431.8531

>  <Cat> (753)
P1030

>  <Name> (753)
Salmon Calcitonin Acetate

>  <Form> (753)
Acetate

>  <CAS> (753)
47931-85-1

>  <URL> (753)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/03281910262D

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266271  1  0  0  0  0
271272  1  0  0  0  0
272273  1  0  0  0  0
273274  1  0  0  0  0
M  END
>  <Mol_ID> (754)
755

>  <Formula> (754)
C171H267N51O53S2

>  <MolWeight> (754)
3949.38958

>  <Cat> (754)
P1063

>  <Name> (754)
Pramlintide Acetate

>  <Synonyms> (754)
N/A

>  <Form> (754)
Acetate

$$$$

csChFnd80/03281910262D

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M  END
>  <Mol_ID> (755)
756

>  <Formula> (755)
C52H74N16O15S2

>  <MolWeight> (755)
1227.37216

>  <Cat> (755)
P1034

>  <Name> (755)
Terlipressin Acetate

>  <Target> (755)
5-alpha Reductase

>  <CAS> (755)
14636-12-5

>  <URL> (755)
http://selleckchem.com/products/terlipressin-acetate.html

$$$$

csChFnd80/03281910262D

247253  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (756)
757

>  <Formula> (756)
C153H225N43O49S

>  <MolWeight> (756)
3482.7473

>  <Cat> (756)
P1056

>  <Name> (756)
Glucagon HCl

>  <Target> (756)
5-alpha Reductase

>  <CAS> (756)
16941-32-5

>  <URL> (756)
http://selleckchem.com/products/glucagon-hydrochloride.html

$$$$
S5672 Hydroxyhexamide.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (757)
758

>  <Formula> (757)
C15H22N2O4S

>  <MolWeight> (757)
326.41118

>  <Cat> (757)
S5672

>  <Name> (757)
Hydroxyhexamide

>  <Form> (757)
free base

>  <CAS> (757)
463130

$$$$
Apremilast (CC-10004).cdx
csChFnd80/03281910262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (758)
759

>  <Formula> (758)
C22H24N2O7S

>  <MolWeight> (758)
460.50016

>  <Cat> (758)
S8034

>  <Name> (758)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (758)
N/A

>  <Target> (758)
PDE

>  <Form> (758)
Free Base

>  <CAS> (758)
608141-41-9

>  <URL> (758)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Edoxaban.cdx
csChFnd80/03281910262D

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    4.9567    8.4244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    8.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    6.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    6.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    8.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    4.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    2.9736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3367    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1270    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 29 26  1  0  0  0  0
 28 31  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (759)
760

>  <Formula> (759)
C31H40ClN7O8S2

>  <MolWeight> (759)
738.2744

>  <Cat> (759)
S7280

>  <Name> (759)
Edoxaban

>  <Synonyms> (759)
DU-176b

>  <Target> (759)
Factor Xa

>  <Form> (759)
Tosylate hydrate

>  <CAS> (759)
1229194-11-9

>  <URL> (759)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9343 Sequoyitol.cdx
csChFnd80/03281910262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (760)
761

>  <Formula> (760)
C7H14O6

>  <MolWeight> (760)
194.18246

>  <Cat> (760)
S9343

>  <Name> (760)
Sequoyitol

>  <Form> (760)
free base

>  <CAS> (760)
523-92-2

$$$$
S9367 Adenosine disodium triphosphate.cdx
csChFnd80/03281910262D

 33 33  0  0  0  0  0  0  0  0999 V2000
   13.3160    5.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4577    4.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9894    4.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7338    6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5811    5.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6195    3.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    5.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5716    3.5755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1337    6.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663    4.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9048    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243    4.8865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1717    3.5599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4071    2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0282    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9898    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    5.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    4.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9975    4.8984    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5103    3.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    5.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    6.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    3.3515    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.3644    1.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    4.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    3.1171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2863    1.0781    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932    2.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.1851    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4390    3.2306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3615    2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 13 33  1  6  0  0  0
M  END
>  <Mol_ID> (761)
762

>  <Formula> (761)
C10H14N5Na2O13P3

>  <MolWeight> (761)
551.144683

>  <Cat> (761)
S9367

>  <Name> (761)
Adenosine disodium triphosphate

>  <CAS> (761)
34369-07-8

$$$$
S9368 ADP.cdx
csChFnd80/03281910262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4842    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    0.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8639    1.1573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    4.7938    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.9755    6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    7.1725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    8.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    8.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (762)
763

>  <Formula> (762)
C10H15N5O10P2

>  <MolWeight> (762)
427.201122

>  <Cat> (762)
S9368

>  <Name> (762)
ADP

>  <Form> (762)
free base

>  <CAS> (762)
58-64-0

$$$$
S9369 Xanthosine Dihydrate.cdx
csChFnd80/03281910262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5383    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    4.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    3.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2611    5.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    5.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    4.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9702    2.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    3.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326    1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    3.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (763)
764

>  <Formula> (763)
C10H12N4O6

>  <MolWeight> (763)
284.22548

>  <Cat> (763)
S9369

>  <Name> (763)
Xanthosine

>  <Form> (763)
free base

>  <CAS> (763)
146-80-5

$$$$
S9385 Ligustilide.cdx
csChFnd80/03281910262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4307    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    6.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (764)
765

>  <Formula> (764)
C12H14O2

>  <MolWeight> (764)
190.23836

>  <Cat> (764)
S9385

>  <Name> (764)
Ligustilide

>  <CAS> (764)
4431-01-0

$$$$
S9393 (4S)-4-Hydroxy-L-isoleucine.cdx
csChFnd80/03281910262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (765)
766

>  <Formula> (765)
C6H13NO3

>  <MolWeight> (765)
147.17232

>  <Cat> (765)
S9393

>  <Name> (765)
(4S)-4-Hydroxy-L-isoleucine

>  <Form> (765)
free base

>  <CAS> (765)
55399-93-4

$$$$
S9398 Crassicauline A.cdx
csChFnd80/03281910262D

 46 52  0  0  0  0  0  0  0  0999 V2000
    0.7798    6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    3.8204    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0593    6.5197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1826    6.8327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5520    5.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    7.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    7.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    3.3509    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8744    4.2967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1092    5.6534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3205    6.3363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8134    3.2628    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5934    5.8180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9871    4.4898    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3330    4.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099    5.1567    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9086    6.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5610    6.8260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4983    3.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8993    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102    6.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    4.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893    8.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    8.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    7.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    9.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   11.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435   12.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   12.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   11.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   10.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9043    9.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8559    2.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    0.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   13.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   13.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13  4  1  0  0  0  0
 17 22  1  0  0  0  0
  4 10  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 11  1  0  0  0  0
 20 25  1  0  0  0  0
 14 25  1  0  0  0  0
 13  5  1  0  0  0  0
 21 26  1  0  0  0  0
  1  2  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 20 28  1  0  0  0  0
  5  6  1  0  0  0  0
 26 29  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
  1  4  1  0  0  0  0
 30 31  2  0  0  0  0
 12 15  1  0  0  0  0
 31 32  1  0  0  0  0
 14 16  1  0  0  0  0
 32 33  2  0  0  0  0
 15 11  1  0  0  0  0
 33 34  1  0  0  0  0
 11 17  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 16 17  1  0  0  0  0
 29 36  2  0  0  0  0
  3 37  1  0  0  0  0
  3  7  1  0  0  0  0
 37 38  1  0  0  0  0
  6  7  1  0  0  0  0
 38 39  1  0  0  0  0
  2  3  1  0  0  0  0
 15 40  1  0  0  0  0
  6  8  1  0  0  0  0
 40 41  1  0  0  0  0
  3 12  1  0  0  0  0
 22 42  1  0  0  0  0
  8  9  1  0  0  0  0
 42 43  1  0  0  0  0
 16 21  1  0  0  0  0
 42 44  2  0  0  0  0
 17 18  1  0  0  0  0
 33 45  1  0  0  0  0
 18 19  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (766)
767

>  <Formula> (766)
C35H49NO10

>  <MolWeight> (766)
643.76426

>  <Cat> (766)
S9398

>  <Name> (766)
Crassicauline A

>  <Form> (766)
free base

>  <CAS> (766)
79592-91-9

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/03281910262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5790    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    4.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2095    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803    3.0297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2803    4.2445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2837    4.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    4.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    4.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5163    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 14 28  1  6  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Mol_ID> (767)
768

>  <Formula> (767)
C22H28N2O4

>  <MolWeight> (767)
384.46872

>  <Cat> (767)
S9400

>  <Name> (767)
Rhynchophylline

>  <Form> (767)
free base

>  <CAS> (767)
76-66-4

$$$$
S9001 Malic acid.cdx
csChFnd80/03281910262D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (768)
769

>  <Formula> (768)
C4H6O5

>  <MolWeight> (768)
134.08744

>  <Cat> (768)
S9001

>  <Name> (768)
Malic acid

>  <Form> (768)
free base

>  <CAS> (768)
6915-15-7

$$$$
S9050 Boldine.cdx
csChFnd80/03281910262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (769)
770

>  <Formula> (769)
C19H21NO4

>  <MolWeight> (769)
327.37434

>  <Cat> (769)
S9050

>  <Name> (769)
Boldine

>  <Form> (769)
free base

>  <CAS> (769)
476-70-0

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/03281910262D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (770)
771

>  <Formula> (770)
C6H13NO3

>  <MolWeight> (770)
147.17232

>  <Cat> (770)
S9062

>  <Name> (770)
4-Hydroxyisoleucine

>  <Form> (770)
free base

>  <CAS> (770)
781658-23-9

$$$$
S9072 Sweroside.cdx
csChFnd80/03281910262D

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  7  1  2  0  0  0  0
  8  1  1  0  0  0  0
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  2 10  1  1  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  9  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 10  1  1  0  0  0
  6 13  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 23  8  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
  9 21  1  6  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 12 24  1  1  0  0  0
 14 16  1  6  0  0  0
 22 15  1  0  0  0  0
 20 16  2  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (771)
772

>  <Formula> (771)
C16H22O9

>  <MolWeight> (771)
358.34048

>  <Cat> (771)
S9072

>  <Name> (771)
Sweroside

>  <Form> (771)
free base

>  <CAS> (771)
14215-86-2

$$$$
S9079 Ginsenoside Rb2.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (772)
773

>  <Formula> (772)
C53H90O22

>  <MolWeight> (772)
1079.2685

>  <Cat> (772)
S9079

>  <Name> (772)
Ginsenoside Rb2

>  <Form> (772)
free base

>  <CAS> (772)
11021-13-9

$$$$
S9082 Manninotriose.cdx
csChFnd80/03281910262D

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>  <Mol_ID> (773)
774

>  <Formula> (773)
C18H32O16

>  <MolWeight> (773)
504.43708

>  <Cat> (773)
S9082

>  <Name> (773)
Manninotriose

>  <Form> (773)
free base

>  <CAS> (773)
13382-86-0

$$$$
S9104 Maltopentaose.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (774)
775

>  <Formula> (774)
C30H52O26

>  <MolWeight> (774)
828.71828

>  <Cat> (774)
S9104

>  <Name> (774)
Maltopentaose

>  <Form> (774)
free base

>  <CAS> (774)
34620-76-3

$$$$
S9107 Glycitein.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (775)
776

>  <Formula> (775)
C16H12O5

>  <MolWeight> (775)
284.26348

>  <Cat> (775)
S9107

>  <Name> (775)
Glycitein

>  <Form> (775)
free base

>  <CAS> (775)
40957-83-3

$$$$
S9110 Morin.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (776)
777

>  <Formula> (776)
C15H10O7

>  <MolWeight> (776)
302.2357

>  <Cat> (776)
S9110

>  <Name> (776)
Morin

>  <Form> (776)
free base

>  <CAS> (776)
480-16-0

$$$$
S9133 Chicoric acid.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (777)
778

>  <Formula> (777)
C22H18O12

>  <MolWeight> (777)
474.37112

>  <Cat> (777)
S9133

>  <Name> (777)
Chicoric acid

>  <Form> (777)
free base

>  <CAS> (777)
70831-56-0

$$$$
S9134 Spinosin.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (778)
779

>  <Formula> (778)
C28H32O15

>  <MolWeight> (778)
608.54468

>  <Cat> (778)
S9134

>  <Name> (778)
Spinosin

>  <Form> (778)
free base

>  <CAS> (778)
72063-39-9

$$$$
S9157 Neoandrographolide.cdx
csChFnd80/03281910262D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (779)
780

>  <Formula> (779)
C26H40O8

>  <MolWeight> (779)
480.591

>  <Cat> (779)
S9157

>  <Name> (779)
Neoandrographolide

>  <Form> (779)
free base

>  <CAS> (779)
27215-14-1

$$$$
S9170 Engeletin.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (780)
781

>  <Formula> (780)
C21H22O10

>  <MolWeight> (780)
434.39338

>  <Cat> (780)
S9170

>  <Name> (780)
Engeletin

>  <Form> (780)
free base

>  <CAS> (780)
572-31-6

$$$$
S9177 Gypenoside XLIX.cdx
csChFnd80/03281910262D

 78 85  0  0  0  0  0  0  0  0999 V2000
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   12.1184    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485    6.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605    7.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605    9.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5485    9.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9723    9.7995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9723   11.1947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.1841   11.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 20 15  1  0  0  0  0
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 29 31  1  0  0  0  0
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 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 35 34  1  1  0  0  0
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M  END
>  <Mol_ID> (781)
782

>  <Formula> (781)
C52H86O21

>  <MolWeight> (781)
1047.22664

>  <Cat> (781)
S9177

>  <Name> (781)
Gypenoside XLIX

>  <Form> (781)
free base

>  <CAS> (781)
94987-08-3

$$$$
S9186 Liensinine perchlorate.cdx
csChFnd80/03281910262D

 50 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (782)
783

>  <Formula> (782)
C37H43ClN2O10

>  <MolWeight> (782)
711.19772

>  <Cat> (782)
S9186

>  <Name> (782)
Liensinine perchlorate

>  <Form> (782)
free base

>  <CAS> (782)
2385-63-9

$$$$
S9187 Phillygenin.cdx
csChFnd80/03281910262D

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785

>  <Formula> (784)
C21H20O10

>  <MolWeight> (784)
432.3775

>  <Cat> (784)
S9189

>  <Name> (784)
Oroxin A

>  <Form> (784)
free base

>  <CAS> (784)
57396-78-8

$$$$
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csChFnd80/03281910262D

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>  <Formula> (785)
C48H82O18

>  <MolWeight> (785)
947.15388

>  <Cat> (785)
S9207

>  <Name> (785)
Gypenoside XVII

>  <Form> (785)
free base

>  <CAS> (785)
80321-69-3

$$$$
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csChFnd80/03281910262D

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M  END
>  <Mol_ID> (786)
787

>  <Formula> (786)
C53H90O22

>  <MolWeight> (786)
1079.2685

>  <Cat> (786)
S9208

>  <Name> (786)
Ginsenoside Rb3

>  <Form> (786)
free base

>  <CAS> (786)
68406-26-8

$$$$
S9214 Jujuboside B.cdx
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M  END
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788

>  <Formula> (787)
C52H84O21

>  <MolWeight> (787)
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>  <Cat> (787)
S9214

>  <Name> (787)
Jujuboside B

>  <Form> (787)
free base

>  <CAS> (787)
55466-05-2

$$$$
S9215 Pinoresinol diglucoside.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (788)
789

>  <Formula> (788)
C32H42O16

>  <MolWeight> (788)
682.66628

>  <Cat> (788)
S9215

>  <Name> (788)
Pinoresinol diglucoside

>  <Form> (788)
free base

>  <CAS> (788)
63902-38-5

$$$$
S9225 Santalol.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (789)
790

>  <Formula> (789)
C15H24O

>  <MolWeight> (789)
220.35046

>  <Cat> (789)
S9225

>  <Name> (789)
Santalol

>  <Form> (789)
free base

>  <CAS> (789)
11031-45-1

$$$$
S9237 Berberrubine.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (790)
791

>  <Formula> (790)
C19H16ClNO4

>  <MolWeight> (790)
357.78764

>  <Cat> (790)
S9237

>  <Name> (790)
Berberrubine

>  <Form> (790)
free base

>  <CAS> (790)
15401-69-1

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/03281910262D

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 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (791)
792

>  <Formula> (791)
C27H22O12

>  <MolWeight> (791)
538.45638

>  <Cat> (791)
S9259

>  <Name> (791)
Lithospermic acid

>  <Form> (791)
free base

>  <CAS> (791)
28831-65-4

$$$$
S9268 Epmedin B.cdx
csChFnd80/03281910262D

 58 63  0  0  0  0  0  0  0  0999 V2000
    8.4482    5.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482    4.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8611    5.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8611    4.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7340    9.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1909    9.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9649   10.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2921    4.1866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2921    5.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    7.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2537    7.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    8.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    8.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6569    7.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6569    6.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    8.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2920    8.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5358    7.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7340    8.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238   10.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    8.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    7.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4240    6.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6184    5.6844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8146    6.3751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4578    9.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539   10.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539   11.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721   12.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   12.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    3.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    2.1171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2607    1.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4464    2.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4829    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6903    4.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    5.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    5.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8364    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6845    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9123    3.4906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8111    2.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1890    2.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6771    3.9628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7767    5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3885    4.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0865    1.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    8.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0066    2.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3275    1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0601    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 17  2  0  0  0  0
 14 30  1  0  0  0  0
  8  9  1  1  0  0  0
 30 31  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  2  0  0  0  0
  5  7  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  1  0  0  0  0
 32 34  1  0  0  0  0
  8 35  1  0  0  0  0
 16 19  1  0  0  0  0
 17  3  1  0  0  0  0
  3 10  1  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3  4  2  0  0  0  0
 39 40  1  6  0  0  0
 11 13  1  1  0  0  0
 29 41  1  6  0  0  0
 20 21  2  0  0  0  0
 28 42  1  1  0  0  0
 12 13  1  0  0  0  0
 27 43  1  6  0  0  0
 21 22  1  0  0  0  0
 36 44  1  6  0  0  0
 22  5  2  0  0  0  0
 38 45  1  6  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 23  1  0  0  0  0
 14 12  2  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 18 20  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 11 25  1  0  0  0  0
 48 52  1  6  0  0  0
  1  2  1  0  0  0  0
 26 53  1  1  0  0  0
 12 15  1  0  0  0  0
 37 54  1  1  0  0  0
 15  1  2  0  0  0  0
 46 55  1  1  0  0  0
  1 17  1  0  0  0  0
 47 56  1  1  0  0  0
 16 14  1  0  0  0  0
 49 57  1  1  0  0  0
 11 29  1  0  0  0  0
 53 58  1  0  0  0  0
M  END
>  <Mol_ID> (792)
793

>  <Formula> (792)
C38H48O19

>  <MolWeight> (792)
808.77632

>  <Cat> (792)
S9268

>  <Name> (792)
Epmedin B

>  <Form> (792)
free base

>  <CAS> (792)
110623-73-9

$$$$
S9277 Alisol A.cdx
csChFnd80/03281910262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3046    5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3046    4.0562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    4.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6866    5.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.9563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    5.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0841    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250    7.1611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8325    6.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4504    6.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6069    7.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6940    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    3.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046    2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3529    7.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1556    3.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    8.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144    5.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6839    4.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  9  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  2 24  1  6  0  0  0
  5  2  1  0  0  0  0
 12  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  7  4  1  0  0  0  0
 13  4  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 35  1  1  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 36  1  6  0  0  0
  7 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
 14 22  1  0  0  0  0
 23 14  2  0  0  0  0
 20 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 21 17  1  0  0  0  0
 17 28  1  1  0  0  0
 19 20  1  0  0  0  0
 19 29  1  1  0  0  0
 30 21  1  0  0  0  0
 34 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (793)
794

>  <Formula> (793)
C30H50O5

>  <MolWeight> (793)
490.715

>  <Cat> (793)
S9277

>  <Name> (793)
Alisol A

>  <Form> (793)
free base

>  <CAS> (793)
19885-10-0

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/03281910262D

 71 75  0  0  0  0  0  0  0  0999 V2000
   13.3140    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3139    4.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4307    2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    5.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0198    1.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    4.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3222    7.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    7.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    4.6244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4921    7.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313   10.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9593    5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6313   12.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4134    9.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1773    4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    7.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    9.5210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4134   12.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8656   12.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2036   10.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1773    3.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    6.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    8.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   14.1025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (794)
795

>  <Formula> (794)
C49H66N10O10S2

>  <MolWeight> (794)
1019.23934

>  <Cat> (794)
P1017

>  <Name> (794)
Octreotide Acetate

>  <Form> (794)
Acetate

>  <CAS> (794)
79517-01-4

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (795)
796

>  <Formula> (795)
C18H19Cl2NS

>  <MolWeight> (795)
352.32116

>  <Cat> (795)
S5399

>  <Name> (795)
Chlorprothixene hydrochloride

>  <Target> (795)
AmpC Beta-Lactamase

>  <Form> (795)
free base

>  <CAS> (795)
6469-93-8

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

$$$$
S5581 Olmesartan.cdx
csChFnd80/03281910262D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (796)
797

>  <Formula> (796)
C24H26N6O3

>  <MolWeight> (796)
446.50164

>  <Cat> (796)
S5581

>  <Name> (796)
Olmesartan

>  <Target> (796)
Angiotensin Receptor

>  <Form> (796)
free base

>  <CAS> (796)
144689-24-7

>  <URL> (796)
http://selleckchem.com/products/.html

$$$$
S5386 7-Dehydrocholesterol.cdx
csChFnd80/03281910262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (797)
798

>  <Formula> (797)
C27H44O

>  <MolWeight> (797)
384.63766

>  <Cat> (797)
S5386

>  <Name> (797)
7-Dehydrocholesterol

>  <Form> (797)
free base

>  <CAS> (797)
434-16-2

$$$$
S5568 Tocofersolan.cdx
csChFnd80/03281910262D

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A   42
n
M  END
>  <Mol_ID> (798)
799

>  <Formula> (798)
C35H58O6R

>  <MolWeight> (798)
574.83142

>  <Cat> (798)
S5568

>  <Name> (798)
Tocofersolan

>  <Target> (798)
Others

>  <Form> (798)
free base

>  <CAS> (798)
9002-96-4

>  <URL> (798)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/03281910262D

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A   36
?0.5H2O?
M  END
>  <Mol_ID> (799)
800

>  <Formula> (799)
C24H29N2O8PR

>  <MolWeight> (799)
504.469421

>  <Cat> (799)
S5703

>  <Name> (799)
Carvedilol Phosphate

>  <Target> (799)
Others

>  <Form> (799)
free base

>  <CAS> (799)
610309-89-2 

>  <URL> (799)
http://selleckchem.com/products/.html

$$$$
S9501 Pedunculoside.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (800)
801

>  <Formula> (800)
C36H58O10

>  <MolWeight> (800)
650.83972

>  <Cat> (800)
S9501

>  <Name> (800)
Pedunculoside

>  <Form> (800)
free base

>  <CAS> (800)
42719-32-4

$$$$
S5416 Metyrapone.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (801)
802

>  <Formula> (801)
C14H14N2O

>  <MolWeight> (801)
226.27376

>  <Cat> (801)
S5416

>  <Name> (801)
Metyrapone

>  <Target> (801)
"Cytochrome P450
Autophagy"

>  <Form> (801)
free base

>  <CAS> (801)
54-36-4

>  <URL> (801)
http://selleckchem.com/products/.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/03281910262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (802)
803

>  <Formula> (802)
C6H12O6

>  <MolWeight> (802)
180.15588

>  <Cat> (802)
S5387

>  <Name> (802)
D-Tagatose

>  <Target> (802)
Others

>  <Form> (802)
free base

>  <CAS> (802)
87-81-0 

>  <URL> (802)
http://selleckchem.com/products/.html

$$$$
S5503 O-Acetyl-L-carnitine hydrochloride.cdx
csChFnd80/03281910262D

 15 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  6  0  0  0
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M  END
>  <Mol_ID> (803)
804

>  <Formula> (803)
C9H18ClNO4

>  <MolWeight> (803)
239.69652

>  <Cat> (803)
S5503

>  <Name> (803)
O-Acetyl-L-carnitine hydrochloride

>  <Target> (803)
Others

>  <CAS> (803)
5080-50-2

>  <URL> (803)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/03281910262D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (804)
805

>  <Formula> (804)
C20H18NO4+

>  <MolWeight> (804)
336.36122

>  <Cat> (804)
S9046

>  <Name> (804)
Berberine

>  <Form> (804)
free base

>  <CAS> (804)
2086-83-1

$$$$
S9044 Ginsenoside F2.cdx
csChFnd80/03281910262D

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M  END
>  <Mol_ID> (805)
806

>  <Formula> (805)
C42H72O13

>  <MolWeight> (805)
785.01328

>  <Cat> (805)
S9044

>  <Name> (805)
Ginsenoside F2

>  <Form> (805)
free base

>  <CAS> (805)
62025-49-4

$$$$
S9013 Paulownin.cdx
csChFnd80/03281910262D

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    3.3668    5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9237    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0781    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    4.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  6  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  6  0  0  0
 10 14  1  6  0  0  0
 11 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (806)
807

>  <Formula> (806)
C20H18O7

>  <MolWeight> (806)
370.35272

>  <Cat> (806)
S9013

>  <Name> (806)
Paulownin

>  <Target> (806)
Others

>  <Form> (806)
free base

>  <CAS> (806)
13040-46-5

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/03281910262D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4903    5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    5.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0609    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    7.7038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6326    8.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    8.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2761    7.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   10.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8507    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0663    1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    3.5004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6365    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    6.3235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6882    7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    8.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    5.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287    4.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    6.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3419    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    7.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7431    8.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9074    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8924    9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0610   10.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8471   12.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1850   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2233   12.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5541   12.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5853   13.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9232   12.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   14.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040   13.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308    9.8738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5152   10.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3049    9.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    8.4565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    7.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1017    9.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2678   13.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5029   11.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4887    4.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    7.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4610   10.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8678   11.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  4  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  1  0  0  0
 38 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  0  0  0  0
 26 51  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  1  0  0  0
 39 53  1  6  0  0  0
 48 54  1  1  0  0  0
 24  1  1  1  0  0  0
  2  1  1  1  0  0  0
 30 55  1  6  0  0  0
 50 56  1  6  0  0  0
 33 57  1  1  0  0  0
 38 58  1  6  0  0  0
 47 59  1  1  0  0  0
M  END
>  <Mol_ID> (807)
808

>  <Formula> (807)
C42H72O13

>  <MolWeight> (807)
785.01328

>  <Cat> (807)
S9021

>  <Name> (807)
(20R)Ginsenoside Rg3

>  <Form> (807)
free base

>  <CAS> (807)
38243-03-7

$$$$
S9040 Maslinic acid.cdx
csChFnd80/03281910262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (808)
809

>  <Formula> (808)
C30H48O4

>  <MolWeight> (808)
472.69972

>  <Cat> (808)
S9040

>  <Name> (808)
Maslinic acid

>  <Form> (808)
free base

>  <CAS> (808)
4373-41-5

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/03281910262D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.7092    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9425    0.0317    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1644    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    3.6835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    1.7693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.1468    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9736    1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8774    3.9246    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8875    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.9146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8674    4.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (809)
810

>  <Formula> (809)
CH10Cl2Na2O10P2

>  <MolWeight> (809)
360.917162

>  <Cat> (809)
S5660

>  <Name> (809)
Clodronate disodium tetrahydrate

>  <Target> (809)
Others

>  <Form> (809)
free base

>  <CAS> (809)
88416-50-6

>  <URL> (809)
http://selleckchem.com/products/.html

$$$$
S5731 Glyceryl tridecanoate.cdx
csChFnd80/03281910262D

 39 38  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (810)
811

>  <Formula> (810)
C33H62O6

>  <MolWeight> (810)
554.84178

>  <Cat> (810)
S5731

>  <Name> (810)
Glyceryl tridecanoate

>  <Target> (810)
Others

>  <Form> (810)
free base

>  <CAS> (810)
621-71-6

>  <URL> (810)
http://selleckchem.com/products/.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/03281910262D

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    7.4731    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (811)
812

>  <Formula> (811)
C9H14ClNO2

>  <MolWeight> (811)
203.66596

>  <Cat> (811)
S5723

>  <Name> (811)
Carvedilol EP IMpurity E

>  <Target> (811)
Others

>  <Form> (811)
free base

>  <CAS> (811)
64464-07-9

>  <URL> (811)
http://selleckchem.com/products/.html

$$$$
S5067 Losartan.cdx
csChFnd80/03281910262D

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    6.0245    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (812)
813

>  <Formula> (812)
C22H23ClN6O

>  <MolWeight> (812)
422.91062

>  <Cat> (812)
S5067

>  <Name> (812)
Losartan

>  <Target> (812)
Angiotensin Receptor

>  <Form> (812)
free base

>  <CAS> (812)
114798-26-4

>  <URL> (812)
http://selleckchem.com/products/.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/03281910262D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6012    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7762    6.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4387    6.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0008    4.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (813)
814

>  <Formula> (813)
C26H33ClN2O5

>  <MolWeight> (813)
489.00362

>  <Cat> (813)
S5728

>  <Name> (813)
Delapril Hydrochloride

>  <Target> (813)
RXRA

>  <Form> (813)
hydrochloride 

>  <CAS> (813)
83435-67-0 

>  <URL> (813)
http://selleckchem.com/products/.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/03281910262D

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  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (814)
815

>  <Formula> (814)
C15H20N2O4S

>  <MolWeight> (814)
324.3953

>  <Cat> (814)
S5717

>  <Name> (814)
Acetohexamide

>  <Synonyms> (814)
N/A

>  <Target> (814)
Others

>  <Form> (814)
free base

>  <CAS> (814)
968-81-0

>  <URL> (814)
http://selleckchem.com/products/acetohexamide.html

$$$$

csChFnd80/03281910262D

 49 54  0  0  0  0  0  0  0  0999 V2000
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    8.2980    8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    8.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7694   10.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2325   10.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   11.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    9.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.0051    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3453    0.1725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
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  6  8  1  0  0  0  0
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 10 16  2  0  0  0  0
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 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 25 20  1  1  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (815)
816

>  <Formula> (815)
C33H44BrN5O8S

>  <MolWeight> (815)
750.70016

>  <Cat> (815)
S4309

>  <Name> (815)
Bromocriptine Mesylate

>  <Synonyms> (815)
N/A

>  <Target> (815)
Others

>  <Form> (815)
Mesylate

>  <CAS> (815)
22260-51-1

>  <URL> (815)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/03281910262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6674    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    4.2162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5227    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    2.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3596    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    5.5846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (816)
817

>  <Formula> (816)
C13H16Cl3NO

>  <MolWeight> (816)
308.63124

>  <Cat> (816)
S4317

>  <Name> (816)
Clorgyline HCl

>  <Synonyms> (816)
N/A

>  <Target> (816)
Others

>  <Form> (816)
hydrochloride

>  <CAS> (816)
17780-75-5

>  <URL> (816)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/03281910262D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    6.9562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (817)
818

>  <Formula> (817)
C15H24ClNO3

>  <MolWeight> (817)
301.80896

>  <Cat> (817)
S4344

>  <Name> (817)
Oxprenolol HCl

>  <Synonyms> (817)
N/A

>  <Target> (817)
Others

>  <Form> (817)
hydrochloride

>  <CAS> (817)
6452-73-9

>  <URL> (817)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/03281910262D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.9098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0664    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    7.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    0.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (818)
819

>  <Formula> (818)
C13H21N5O

>  <MolWeight> (818)
263.33874

>  <Cat> (818)
S4366

>  <Name> (818)
Pinacidil 

>  <Synonyms> (818)
N/A

>  <Target> (818)
Others

>  <Form> (818)
Free Base

>  <CAS> (818)
85371-64-8

>  <URL> (818)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/03281910262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (819)
820

>  <Formula> (819)
C14H20N2O2

>  <MolWeight> (819)
248.3208

>  <Cat> (819)
S4406

>  <Name> (819)
Pindolol

>  <Synonyms> (819)
N/A

>  <Target> (819)
Others

>  <Form> (819)
Free Base

>  <CAS> (819)
13523-86-9

>  <URL> (819)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/03281910262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  1  0  0  0
M  END
>  <Mol_ID> (820)
821

>  <Formula> (820)
C6H10O3

>  <MolWeight> (820)
130.1418

>  <Cat> (820)
S4412

>  <Name> (820)
DL-Mevalonic Acid Lactone

>  <Synonyms> (820)
DL-Mevalolactone, (¡À)-Mevalonolactone

>  <Target> (820)
Others

>  <Form> (820)
Free Base

>  <CAS> (820)
674-26-0

>  <URL> (820)
http://www.selleckchem.com/products/dl-mevalonic-acid-Lactone.html

$$$$

csChFnd80/03281910262D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.6334    2.0933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    2.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (821)
822

>  <Formula> (821)
C4H10N2O4

>  <MolWeight> (821)
150.1332

>  <Cat> (821)
S4950

>  <Name> (821)
L(+)-Asparagine monohydrate

>  <Synonyms> (821)
N/A

>  <Target> (821)
Others

>  <Form> (821)
monohydrate

>  <CAS> (821)
5794-13-8

>  <URL> (821)
http://www.selleckchem.com/products/l-asparagine-monohydrate.html

$$$$

csChFnd80/03281910262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4858    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  3 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (822)
823

>  <Formula> (822)
C6H12O6

>  <MolWeight> (822)
180.15588

>  <Cat> (822)
S5176

>  <Name> (822)
Fructose

>  <Synonyms> (822)
Fruit sugar, levulose, D-fructofuranose, D-fructose, D-arabino-hexulose

>  <Target> (822)
Others

>  <Form> (822)
Free Base

>  <CAS> (822)
57-48-7

>  <URL> (822)
http://www.selleckchem.com/products/fructose.html

$$$$

csChFnd80/03281910262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (823)
824

>  <Formula> (823)
C6H10N2O5

>  <MolWeight> (823)
190.154

>  <Cat> (823)
S5301

>  <Name> (823)
Carglumic Acid

>  <Synonyms> (823)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (823)
Others

>  <Form> (823)
Free Base

>  <CAS> (823)
1188-38-1

>  <URL> (823)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/03281910262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (824)
825

>  <Formula> (824)
C13H12Cl2O4

>  <MolWeight> (824)
303.13798

>  <Cat> (824)
S5561

>  <Name> (824)
Ethacrynic Acid

>  <Synonyms> (824)
N/A

>  <Target> (824)
Others

>  <Form> (824)
Free Base

>  <CAS> (824)
58-54-8

>  <URL> (824)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/03281910262D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (825)
826

>  <Formula> (825)
C19H32O2

>  <MolWeight> (825)
292.45618

>  <Cat> (825)
S5682

>  <Name> (825)
Methyl linolenate

>  <Synonyms> (825)
Linolenic acid methyl ester, Methyl alpha-linolenate

>  <Target> (825)
Others

>  <Form> (825)
Free Base

>  <CAS> (825)
301-00-8

>  <URL> (825)
http://www.selleckchem.com/products/methyl-linolenate.html

$$$$

csChFnd80/03281910262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8871    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8649    1.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6176    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    4.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6176    4.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3017    5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    3.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4591    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695    5.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374    3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253    6.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8861    7.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    3.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (826)
827

>  <Formula> (826)
C22H29FO4

>  <MolWeight> (826)
376.4616632

>  <Cat> (826)
S5685

>  <Name> (826)
Desoximetasone

>  <Synonyms> (826)
Desoxymethasone, Desoximetasonum

>  <Target> (826)
Glucocorticoid Recep

>  <Form> (826)
Free Base

>  <CAS> (826)
382-67-2

>  <URL> (826)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/03281910262D

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M  END
>  <Mol_ID> (827)
828

>  <Formula> (827)
C10H13N5

>  <MolWeight> (827)
203.24372

>  <Cat> (827)
S5690

>  <Name> (827)
Triacanthine

>  <Synonyms> (827)
N/A

>  <Target> (827)
Others

>  <Form> (827)
Free Base

>  <CAS> (827)
2365-40-4

>  <URL> (827)
http://www.selleckchem.com/products/triacanthine.html

$$$$

csChFnd80/03281910262D

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M  END
>  <Mol_ID> (828)
829

>  <Formula> (828)
C61H93N19O15S

>  <MolWeight> (828)
1364.57442

>  <Cat> (828)
S5695

>  <Name> (828)
Icatibant Acetate

>  <Synonyms> (828)
N/A

>  <Target> (828)
Others

>  <Form> (828)
Acetate

>  <CAS> (828)
138614-30-9

>  <URL> (828)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/03281910262D

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    0.0000    4.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  6  0  0  0
 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
  9  5  2  0  0  0  0
 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
 21 28  1  1  0  0  0
 24 22  1  0  0  0  0
 24 26  1  6  0  0  0
 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (829)
830

>  <Formula> (829)
C23H36O7

>  <MolWeight> (829)
424.52774

>  <Cat> (829)
S5713

>  <Name> (829)
Pravastatin

>  <Synonyms> (829)
N/A

>  <Target> (829)
HMG-CoA Reductase

>  <Form> (829)
Free Base

>  <CAS> (829)
81093-37-0

>  <URL> (829)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/03281910262D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
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 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (830)
831

>  <Formula> (830)
C33H35FN2O5

>  <MolWeight> (830)
558.6398032

>  <Cat> (830)
S5715

>  <Name> (830)
atorvastatin

>  <Synonyms> (830)
N/A

>  <Target> (830)
HMG-CoA Reductase

>  <Form> (830)
Free Base

>  <CAS> (830)
110862-48-1

>  <URL> (830)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/03281910262D

 45 49  0  0  0  0  0  0  0  0999 V2000
    6.7000    3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252    4.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2614    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    6.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4010    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    3.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1927    5.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6094    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9844    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8177    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7760    5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8177    2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186    4.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0221    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2185    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2285    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
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 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  2  0  0  0  0
 13 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
>  <Mol_ID> (831)
832

>  <Formula> (831)
C36H32N2O7

>  <MolWeight> (831)
604.64848

>  <Cat> (831)
S5722

>  <Name> (831)
Oxantel Pamoate

>  <Synonyms> (831)
N/A

>  <Target> (831)
Anti-infection

>  <Form> (831)
pamoate salt

>  <CAS> (831)
68813-55-8

>  <URL> (831)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/03281910262D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (832)
833

>  <Formula> (832)
C15H12I3NO4

>  <MolWeight> (832)
650.97349

>  <Cat> (832)
S5726

>  <Name> (832)
Triiodothyronine

>  <Synonyms> (832)
T3

>  <Target> (832)
Others

>  <Form> (832)
Free Base

>  <CAS> (832)
 6893-02-3

>  <URL> (832)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/03281910262D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    1.1377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (833)
834

>  <Formula> (833)
C12H19ClN2O4

>  <MolWeight> (833)
290.74326

>  <Cat> (833)
S5734

>  <Name> (833)
Midodrine hydrochloride

>  <Synonyms> (833)
N/A

>  <Target> (833)
Adrenergic Receptor

>  <Form> (833)
Hydrochloride

>  <CAS> (833)
43218-56-0

>  <URL> (833)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/03281910262D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (834)
835

>  <Formula> (834)
C12H18N2O4

>  <MolWeight> (834)
254.28232

>  <Cat> (834)
S5735

>  <Name> (834)
Midodrine

>  <Synonyms> (834)
N/A

>  <Target> (834)
Adrenergic Receptor

>  <Form> (834)
Free Base

>  <CAS> (834)
42794-76-3

>  <URL> (834)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/03281910262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
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 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
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 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
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 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
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 23 20  2  0  0  0  0
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  6 30  1  1  0  0  0
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M  END
>  <Mol_ID> (835)
836

>  <Formula> (835)
C22H25F2NO4

>  <MolWeight> (835)
405.4350064

>  <Cat> (835)
S5739

>  <Name> (835)
Nebivolol

>  <Synonyms> (835)
Bystolic

>  <Target> (835)
Adrenergic Receptor

>  <Form> (835)
Free Base

>  <CAS> (835)
118457-14-0

>  <URL> (835)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/03281910262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (836)
837

>  <Formula> (836)
C6H8O7

>  <MolWeight> (836)
192.12352

>  <Cat> (836)
S5761

>  <Name> (836)
Citric acid

>  <Synonyms> (836)
N/A

>  <Target> (836)
Others

>  <Form> (836)
Free Base

>  <CAS> (836)
77-92-9

>  <URL> (836)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/03281910262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (837)
838

>  <Formula> (837)
C6H12O6

>  <MolWeight> (837)
180.15588

>  <Cat> (837)
S5763

>  <Name> (837)
D-Mannose

>  <Synonyms> (837)
N/A

>  <Target> (837)
Others

>  <Form> (837)
Free Base

>  <CAS> (837)
3458-28-4

>  <URL> (837)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/03281910262D

 39 39  0  0  0  0  0  0  0  0999 V2000
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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (838)
839

>  <Formula> (838)
C30H53N3O6

>  <MolWeight> (838)
551.75832

>  <Cat> (838)
S5767

>  <Name> (838)
Aliskiren

>  <Synonyms> (838)
N/A

>  <Target> (838)
Others

>  <Form> (838)
Free Base

>  <CAS> (838)
173334-57-1

>  <URL> (838)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/03281910262D

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M  END
>  <Mol_ID> (839)
840

>  <Formula> (839)
C19H12F3NO3S2

>  <MolWeight> (839)
423.4286896

>  <Cat> (839)
S5774

>  <Name> (839)
CY-09

>  <Synonyms> (839)
N/A

>  <Target> (839)
Immunology & Inflamm

>  <Form> (839)
Free Base

>  <CAS> (839)
1073612-91-5

>  <URL> (839)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/03281910262D

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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (840)
841

>  <Formula> (840)
C14H22N2O3

>  <MolWeight> (840)
266.33608

>  <Cat> (840)
S5779

>  <Name> (840)
Trimetazidine

>  <Synonyms> (840)
N/A

>  <Target> (840)
Others

>  <Form> (840)
Free Base

>  <CAS> (840)
5011-34-7

>  <URL> (840)
http://www.selleckchem.com/products/trimetazidine.html

$$$$

csChFnd80/03281910262D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (841)
842

>  <Formula> (841)
C28H27NO4S

>  <MolWeight> (841)
473.58328

>  <Cat> (841)
S5781

>  <Name> (841)
Raloxifene

>  <Synonyms> (841)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129 

>  <Target> (841)
Estrogen/progestogen

>  <Form> (841)
Free Base

>  <CAS> (841)
84449-90-1

>  <URL> (841)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/03281910262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (842)
843

>  <Formula> (842)
C23H25N5O5

>  <MolWeight> (842)
451.4751

>  <Cat> (842)
S5782

>  <Name> (842)
Doxazosin

>  <Synonyms> (842)
N/A

>  <Target> (842)
Adrenergic Receptor

>  <Form> (842)
Free Base

>  <CAS> (842)
74191-85-8

>  <URL> (842)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/03281910262D

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    6.5063    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (843)
844

>  <Formula> (843)
C12H13N

>  <MolWeight> (843)
171.23832

>  <Cat> (843)
S5795

>  <Name> (843)
Rasagiline

>  <Synonyms> (843)
TVP-1012

>  <Target> (843)
MAO

>  <Form> (843)
Free Base

>  <CAS> (843)
136236-51-6

>  <URL> (843)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/03281910262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (844)
845

>  <Formula> (844)
C15H11Cl2NO3

>  <MolWeight> (844)
324.15874

>  <Cat> (844)
S5800

>  <Name> (844)
Alda 1

>  <Synonyms> (844)
N/A

>  <Target> (844)
Dehydrogenase

>  <Form> (844)
Free Base

>  <CAS> (844)
349438-38-6

>  <URL> (844)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/03281910262D

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4437    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.0181    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0754    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (845)
846

>  <Formula> (845)
C15H24ClNO2

>  <MolWeight> (845)
285.80956

>  <Cat> (845)
S5802

>  <Name> (845)
Alprenolol hydrochloride

>  <Synonyms> (845)
N/A

>  <Target> (845)
Adrenergic Receptor

>  <Form> (845)
Hydrochloride

>  <CAS> (845)
13707-88-5

>  <URL> (845)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/03281910262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4321    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    3.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (846)
847

>  <Formula> (846)
C14H9NO4

>  <MolWeight> (846)
255.22556

>  <Cat> (846)
S5803

>  <Name> (846)
Alrestatin

>  <Synonyms> (846)
N/A

>  <Target> (846)
Others

>  <Form> (846)
Free Base

>  <CAS> (846)
51411-04-2

>  <URL> (846)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/03281910262D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3899    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (847)
848

>  <Formula> (847)
C20H26N2O3

>  <MolWeight> (847)
342.43204

>  <Cat> (847)
S5806

>  <Name> (847)
Cilostamide

>  <Synonyms> (847)
OPC 3689

>  <Target> (847)
PDE

>  <Form> (847)
Free Base

>  <CAS> (847)
68550-75-4

>  <URL> (847)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/03281910262D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (848)
849

>  <Formula> (848)
C22H28ClNO5

>  <MolWeight> (848)
421.91442

>  <Cat> (848)
S5812

>  <Name> (848)
Choline Fenofibrate

>  <Synonyms> (848)
N/A

>  <Target> (848)
PPAR

>  <Form> (848)
Free Base

>  <CAS> (848)
856676-23-8

>  <URL> (848)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/03281910262D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7908    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7002    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2384    4.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (849)
850

>  <Formula> (849)
C19H18N2O5S2

>  <MolWeight> (849)
418.48662

>  <Cat> (849)
S5817

>  <Name> (849)
GSK0660

>  <Synonyms> (849)
N/A

>  <Target> (849)
PPAR

>  <Form> (849)
Free Base

>  <CAS> (849)
1014691-61-2

>  <URL> (849)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/03281910262D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (850)
851

>  <Formula> (850)
C10H14N4O2

>  <MolWeight> (850)
222.24376

>  <Cat> (850)
S5836

>  <Name> (850)
IBMX

>  <Synonyms> (850)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (850)
PDE

>  <Form> (850)
Free Base

>  <CAS> (850)
28822-58-4

>  <URL> (850)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/03281910262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8428    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (851)
852

>  <Formula> (851)
C9H12N2O4S

>  <MolWeight> (851)
244.26758

>  <Cat> (851)
S5837

>  <Name> (851)
BRL-50481

>  <Synonyms> (851)
N/A

>  <Target> (851)
PDE

>  <Form> (851)
Free Base

>  <CAS> (851)
433695-36-4

>  <URL> (851)
http://www.selleckchem.com/products/brl-50481.html

$$$$

csChFnd80/03281910262D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (852)
853

>  <Formula> (852)
C10H12N2O3

>  <MolWeight> (852)
208.21388

>  <Cat> (852)
S5839

>  <Name> (852)
L-Kynurenine

>  <Synonyms> (852)
(S)-Kynurenine

>  <Target> (852)
Others

>  <Form> (852)
Free Base

>  <CAS> (852)
2922-83-0

>  <URL> (852)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/03281910262D

 32 32  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (853)
854

>  <Formula> (853)
C30H40O

>  <MolWeight> (853)
416.638

>  <Cat> (853)
S5846

>  <Name> (853)
Apocarotenal

>  <Synonyms> (853)
N/A

>  <Target> (853)
Vitamin

>  <Form> (853)
Free Base

>  <CAS> (853)
1107-26-2

>  <URL> (853)
http://www.selleckchem.com/products/apocarotenal.html

$$$$

csChFnd80/03281910262D

 45 48  0  0  0  0  0  0  0  0999 V2000
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   18.1115    5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0949    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5452    7.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8025    4.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (854)
855

>  <Formula> (854)
C36H41N3O6

>  <MolWeight> (854)
611.72724

>  <Cat> (854)
S5861

>  <Name> (854)
Lercanidipine

>  <Synonyms> (854)
N/A

>  <Target> (854)
Calcium Channel

>  <Form> (854)
Free Base

>  <CAS> (854)
100427-26-7

>  <URL> (854)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/03281910262D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    3.8331    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (855)
856

>  <Formula> (855)
C7H16ClNO3

>  <MolWeight> (855)
197.65984

>  <Cat> (855)
S5874

>  <Name> (855)
L-Carnitine hydrochloride

>  <Form> (855)
hydrochloride

>  <CAS> (855)
10017-44-4

$$$$

csChFnd80/03281910262D

 63 68  0  0  0  0  0  0  0  0999 V2000
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    3.6289    8.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6289    7.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
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 37 32  1  0  0  0  0
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 34 39  1  1  0  0  0
 36 40  1  1  0  0  0
 33 41  1  6  0  0  0
 35 42  1  6  0  0  0
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 47 48  2  0  0  0  0
 48 40  1  0  0  0  0
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 50 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
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 55 51  2  0  0  0  0
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M  END
>  <Mol_ID> (856)
857

>  <Formula> (856)
C48H52F2O11S2

>  <MolWeight> (856)
907.0466864

>  <Cat> (856)
S5901

>  <Name> (856)
Canagliflozin hemihydrate

>  <Synonyms> (856)
N/A

>  <Target> (856)
SGLT

>  <Form> (856)
hemihydrate

>  <CAS> (856)
928672-86-0

>  <URL> (856)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/03281910262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2211    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    5.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (857)
858

>  <Formula> (857)
C7H5NO4

>  <MolWeight> (857)
167.1189

>  <Cat> (857)
S5906

>  <Name> (857)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (857)
Lutidinic Acid; 2,4-Dicarboxypyridine; 2,4-PDCA

>  <Target> (857)
Others

>  <Form> (857)
Free Base

>  <CAS> (857)
499-80-9

>  <URL> (857)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/03281910262D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  4  6  1  0  0  0  0
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 14  4  1  0  0  0  0
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 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
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 17  9  2  0  0  0  0
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 18 15  1  0  0  0  0
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M  END
>  <Mol_ID> (858)
859

>  <Formula> (858)
C14H18Cl2N2O

>  <MolWeight> (858)
301.21152

>  <Cat> (858)
S5930

>  <Name> (858)
PNU 282987

>  <Synonyms> (858)
N/A

>  <Target> (858)
AChR

>  <Form> (858)
Free Base

>  <CAS> (858)
123464-89-1

>  <URL> (858)
http://www.selleckchem.com/products/pnu-282987.html

$$$$

csChFnd80/03281910262D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (859)
860

>  <Formula> (859)
C19H33NO2

>  <MolWeight> (859)
307.47082

>  <Cat> (859)
S5950

>  <Name> (859)
Fingolimod

>  <Form> (859)
Free Base

>  <CAS> (859)
162359-55-9

$$$$

csChFnd80/03281910262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  2  7  1  0  0  0  0
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 14  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (860)
861

>  <Formula> (860)
C17H16N4O2S2

>  <MolWeight> (860)
372.46454

>  <Cat> (860)
S7302

>  <Name> (860)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (860)
N/A

>  <Target> (860)
PKM

>  <Form> (860)
Free Base

>  <CAS> (860)
1221186-53-3

>  <URL> (860)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/03281910262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (861)
862

>  <Formula> (861)
C24H18ClN3O3

>  <MolWeight> (861)
431.87102

>  <Cat> (861)
S8654

>  <Name> (861)
ex229 (compound 991)

>  <Synonyms> (861)
N/A

>  <Target> (861)
AMPK

>  <Form> (861)
Free Base

>  <CAS> (861)
1219739-36-2

>  <URL> (861)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/03281910262D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (862)
863

>  <Formula> (862)
C19H15ClN2O4S2

>  <MolWeight> (862)
434.9164

>  <Cat> (862)
S8770

>  <Name> (862)
Lanifibranor(IVA-337)

>  <Synonyms> (862)
N/A

>  <Target> (862)
PPAR

>  <Form> (862)
Free Base

>  <CAS> (862)
927961-18-0

>  <URL> (862)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/03281910262D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (863)
864

>  <Formula> (863)
C23H32N2O2

>  <MolWeight> (863)
368.51238

>  <Cat> (863)
S8771

>  <Name> (863)
IDF-11774

>  <Synonyms> (863)
N/A

>  <Target> (863)
HIF

>  <Form> (863)
Free Base

>  <CAS> (863)
1429054-28-3

>  <URL> (863)
http://www.selleckchem.com/products/idf-11774.html

$$$$

csChFnd80/03281910262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (864)
865

>  <Formula> (864)
C27H19ClN2O3

>  <MolWeight> (864)
454.90436

>  <Cat> (864)
S8803

>  <Name> (864)
MK-3903

>  <Synonyms> (864)
N/A

>  <Target> (864)
AMPK

>  <Form> (864)
Free Base

>  <CAS> (864)
1219737-12-8

>  <URL> (864)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/03281910262D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (865)
866

>  <Formula> (865)
C11H22ClN

>  <MolWeight> (865)
203.75208

>  <Cat> (865)
S9459

>  <Name> (865)
Mecamylamine Hydrochloride

>  <Synonyms> (865)
N/A

>  <Target> (865)
N/A

>  <Form> (865)
Hydrochloride

>  <CAS> (865)
826-39-1

>  <URL> (865)
N/A

$$$$

csChFnd80/03281910262D

 49 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (866)
867

>  <Formula> (866)
C36H60N2O8S

>  <MolWeight> (866)
680.9352

>  <Cat> (866)
S9470

>  <Name> (866)
Penbutolol Sulfate

>  <Synonyms> (866)
N/A

>  <Target> (866)
N/A

>  <Form> (866)
Sulfate

>  <CAS> (866)
38363-32-5

>  <URL> (866)
N/A

$$$$

csChFnd80/03281910262D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 10  1  2  0  0  0  0
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 16  6  1  0  0  0  0
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 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
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  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
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 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
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  9 38  1  6  0  0  0
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M  END
>  <Mol_ID> (867)
868

>  <Formula> (867)
C30H48O6

>  <MolWeight> (867)
504.69852

>  <Cat> (867)
S9502

>  <Name> (867)
Madecassic acid

>  <Synonyms> (867)
Brahmic acid

>  <Target> (867)
Immunology & Inflamm

>  <Form> (867)
Free Base

>  <CAS> (867)
2438-80-4

>  <URL> (867)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/03281910262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8745    2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
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  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
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  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 19  2  0  0  0  0
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M  END
>  <Mol_ID> (868)
869

>  <Formula> (868)
C8H8F3N3O4S2

>  <MolWeight> (868)
331.2920296

>  <Cat> (868)
S9504

>  <Name> (868)
Hydroflumethiazide 

>  <Synonyms> (868)
Idroflumetiazide, Metforylthiadiazin

>  <Target> (868)
Others

>  <Form> (868)
Free Base

>  <CAS> (868)
135-09-1

>  <URL> (868)
http://www.selleckchem.com/products/hydroflumethiazide.html

$$$$

csChFnd80/03281910262D

 68 71  0  0  0  0  0  0  0  0999 V2000
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   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (869)
870

>  <Formula> (869)
C44H64O24

>  <MolWeight> (869)
976.96456

>  <Cat> (869)
S9511

>  <Name> (869)
Crocin I

>  <Synonyms> (869)
N/A

>  <Target> (869)
Others

>  <Form> (869)
Free Base

>  <CAS> (869)
94238-00-3

>  <URL> (869)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/03281910262D

 20 19  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (870)
871

>  <Formula> (870)
C9H17Cl2N5O3

>  <MolWeight> (870)
314.16898

>  <Cat> (870)
S9568

>  <Name> (870)
Sapropterin Dihydrochloride

>  <Synonyms> (870)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (870)
Hydroxylase

>  <Form> (870)
Dihydrochloride

>  <CAS> (870)
69056-38-8

>  <URL> (870)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

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