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Elesclomol (STA-4783)

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S1052

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STA-4783

>  <Target> (1)
HSP

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Free Base

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

>  <CAS Number> (1)
488832-69-5

$$$$
NVP-AUY922 .cdx
csChFnd80/07161817382D

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VER-52296

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HSP

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Free Base

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>  <CAS Number> (2)
747412-49-3

$$$$
LY315920.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (3)
82

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>  <Item Name> (3)
Varespladib (LY315920)

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S1110

>  <Synonyms> (3)
LY-333013 

>  <Target> (3)
Phospholipase

>  <Form> (3)
Free Base

>  <URL> (3)
http://www.selleckchem.com/products/LY315920(Varespladib).html

>  <CAS Number> (3)
172732-68-2

$$$$
Malotilate.cdx
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>  <CAS Number> (4)
59937-28-9 

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (5)
100

>  <Formula> (5)
C31H43N3O8

>  <MolWeight> (5)
585.68842

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

>  <Catalog Number> (5)
S1141

>  <Synonyms> (5)
N/A 

>  <Target> (5)
HSP

>  <Form> (5)
Free Base

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

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

$$$$
17-DMAG.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (6)
102

>  <Formula> (6)
C32H49ClN4O8

>  <MolWeight> (6)
653.20646

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

>  <Catalog Number> (6)
S1142

>  <Synonyms> (6)
NSC 707545 

>  <Target> (6)
HSP

>  <Form> (6)
Hydrochloride

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

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

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (7)
124

>  <Formula> (7)
C14H15ClN6O

>  <MolWeight> (7)
318.7615

>  <Item Name> (7)
BIIB021

>  <Catalog Number> (7)
S1175

>  <Synonyms> (7)
CNF2024

>  <Target> (7)
HSP

>  <Form> (7)
Free Base

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

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

$$$$
Ritonavir.cdx
csChFnd80/07161817382D

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Norvir, Norvir Softgel

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HIV Protease

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Free Base

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

>  <CAS Number> (8)
155213-67-5

$$$$
Anastrozole.cdx
csChFnd80/07161817382D

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136

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C17H19N5

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S1188

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Arimidex 

>  <Target> (9)
Aromatase

>  <Form> (9)
Free Base

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

>  <CAS Number> (9)
120511-73-1

$$$$
Cladribine.cdx
csChFnd80/07161817382D

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144

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Cladribine

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Leustatin

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DNA/RNA Synthesis

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Free Base

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

>  <CAS Number> (10)
4291-63-8

$$$$
Dutasteride.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (11)
146

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>  <MolWeight> (11)
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>  <Catalog Number> (11)
S1202

>  <Synonyms> (11)
Avodart

>  <Target> (11)
5-alpha Reductase

>  <Form> (11)
Free Base

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

>  <CAS Number> (11)
164656-23-9

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/07161817382D

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>  <Mol_ID> (12)
151

>  <Formula> (12)
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>  <Item Name> (12)
Abitrexate (Methotrexate)

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S1210

>  <Synonyms> (12)
Methotrexate, Rheumatrex, Trexall

>  <Target> (12)
DHFR

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

>  <CAS Number> (12)
59-05-2

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/07161817382D

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164

>  <Formula> (13)
C28H28ClNO4S

>  <MolWeight> (13)
510.04422

>  <Item Name> (13)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (13)
S1227

>  <Synonyms> (13)
Raloxifene Hydrochloride, keoxifene

>  <Target> (13)
Estrogen/progestogen Receptor

>  <Form> (13)
Hydrochloride

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

>  <CAS Number> (13)
82640-04-8

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (14)
168

>  <Formula> (14)
C19H26O3

>  <MolWeight> (14)
302.40794

>  <Item Name> (14)
2-Methoxyestradiol

>  <Catalog Number> (14)
S1233

>  <Synonyms> (14)
2-ME2

>  <Target> (14)
HIF

>  <Form> (14)
Free Base

>  <URL> (14)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (14)
362-07-2

$$$$
leflunomide.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (15)
173

>  <Formula> (15)
C12H9F3N2O2

>  <MolWeight> (15)
270.2072696

>  <Item Name> (15)
Leflunomide

>  <Catalog Number> (15)
S1247

>  <Synonyms> (15)
Arava

>  <Target> (15)
Dehydrogenase

>  <Form> (15)
Free Base

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

>  <CAS Number> (15)
75706-12-6

$$$$
Posaconazole.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (16)
178

>  <Formula> (16)
C37H42F2N8O4

>  <MolWeight> (16)
700.7773864

>  <Item Name> (16)
Posaconazole

>  <Catalog Number> (16)
S1257

>  <Synonyms> (16)
SCH56592

>  <Target> (16)
P450 (e.g. CYP17)

>  <Form> (16)
Free Base

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

>  <CAS Number> (16)
171228-49-2

$$$$
Adapalene.cdx
csChFnd80/07161817382D

 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
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M  END
>  <Mol_ID> (17)
190

>  <Formula> (17)
C28H28O3

>  <MolWeight> (17)
412.52012

>  <Item Name> (17)
Adapalene

>  <Catalog Number> (17)
S1276

>  <Synonyms> (17)
Differin

>  <Target> (17)
Retinoid Receptor

>  <Form> (17)
Free Base

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

>  <CAS Number> (17)
106685-40-9

$$$$
Celastrol.cdx
csChFnd80/07161817382D

 34 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
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M  END
>  <Mol_ID> (18)
200

>  <Formula> (18)
C29H38O4

>  <MolWeight> (18)
450.60962

>  <Item Name> (18)
Celastrol

>  <Catalog Number> (18)
S1290

>  <Synonyms> (18)
N/A

>  <Target> (18)
Proteasome

>  <Form> (18)
Free Base

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

>  <CAS Number> (18)
34157-83-0

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/07161817382D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
208

>  <Formula> (19)
C10H8Cl3N3O

>  <MolWeight> (19)
292.54902

>  <Item Name> (19)
Anagrelide hydrochloride 

>  <Catalog Number> (19)
S3172

>  <Synonyms> (19)
N/A

>  <Target> (19)
PDE

>  <Form> (19)
Hydrochloride 

>  <URL> (19)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (19)
58579-51-4

$$$$
Nizatidine.cdx
csChFnd80/07161817382D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
212

>  <Formula> (20)
C12H21N5O2S2

>  <MolWeight> (20)
331.45744

>  <Item Name> (20)
Nizatidine

>  <Catalog Number> (20)
S1890

>  <Synonyms> (20)
Axid

>  <Target> (20)
Histamine Receptor

>  <Form> (20)
Free Base

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

>  <CAS Number> (20)
76963-41-2

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/07161817382D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (21)
215

>  <Formula> (21)
C10H14N2O4

>  <MolWeight> (21)
226.22916

>  <Item Name> (21)
Carbidopa

>  <Catalog Number> (21)
S1891

>  <Synonyms> (21)
Lodosyn

>  <Target> (21)
Decarboxylase

>  <Form> (21)
Free Base

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

>  <CAS Number> (21)
28860-95-9

$$$$

csChFnd80/07161817382D

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M  END
>  <Mol_ID> (22)
218

>  <Formula> (22)
C24H40N8O4

>  <MolWeight> (22)
504.6256

>  <Item Name> (22)
Dipyridamole (Persantine)

>  <Catalog Number> (22)
S1895

>  <Synonyms> (22)
Permole

>  <Target> (22)
PDE

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

>  <CAS Number> (22)
58-32-2

$$$$
Vitamin B12.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (23)
223

>  <Formula> (23)
C63H88CoN14O14P

>  <MolWeight> (23)
1355.365181

>  <Item Name> (23)
Vitamin B12

>  <Catalog Number> (23)
S1902

>  <Synonyms> (23)
Cobalamin, vitamin B-12, Cyanocobalamin 

>  <Target> (23)
Vitamin

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/Vitamin-B12.html

>  <CAS Number> (23)
68-19-9

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (24)
225

>  <Formula> (24)
C6H9N3O3

>  <MolWeight> (24)
171.15396

>  <Item Name> (24)
Metronidazole (Flagyl)

>  <Catalog Number> (24)
S1907

>  <Synonyms> (24)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (24)
DNA/RNA Synthesis

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/Metronidazole(Flagyl).html

>  <CAS Number> (24)
443-48-1

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/07161817382D

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   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 29  1  0  0  0  0
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M  END
>  <Mol_ID> (25)
227

>  <Formula> (25)
C24H25FNNaO4

>  <MolWeight> (25)
433.4477732

>  <Item Name> (25)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (25)
S1909

>  <Synonyms> (25)
Vastin

>  <Target> (25)
HMG-CoA Reductase

>  <Form> (25)
Sodium

>  <URL> (25)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (25)
93957-55-2

$$$$
Irsogladine.cdx
csChFnd80/07161817382D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    7.2662    4.1927    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
  3  8  1  0  0  0  0
  6  9  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
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 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (26)
233

>  <Formula> (26)
C9H7Cl2N5

>  <MolWeight> (26)
256.09138

>  <Item Name> (26)
Irsogladine

>  <Catalog Number> (26)
S1929

>  <Synonyms> (26)
N/A

>  <Target> (26)
AChR,PDE

>  <Form> (26)
Free Base

>  <URL> (26)
http://www.selleckchem.com/products/Irsogladine-maleate.html

>  <CAS Number> (26)
57381-26-7

$$$$
Cilostazol.cdx
csChFnd80/07161817382D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (27)
239

>  <Formula> (27)
C20H27N5O2

>  <MolWeight> (27)
369.46068

>  <Item Name> (27)
Cilostazol

>  <Catalog Number> (27)
S1294

>  <Synonyms> (27)
Pletal

>  <Target> (27)
PDE

>  <Form> (27)
Free Base

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

>  <CAS Number> (27)
73963-72-1

$$$$
Mercaptopurine.cdx
csChFnd80/07161817382D

 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
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M  END
>  <Mol_ID> (28)
246

>  <Formula> (28)
C5H4N4S

>  <MolWeight> (28)
152.17706

>  <Item Name> (28)
Mercaptopurine (6-MP)

>  <Catalog Number> (28)
S1305

>  <Synonyms> (28)
N/A

>  <Target> (28)
DNA/RNA Synthesis 

>  <Form> (28)
Free Base

>  <URL> (28)
http://www.selleckchem.com/products/Mercaptopurine.html

>  <CAS Number> (28)
50-44-2

$$$$
Pamidronate Disodium.cdx
csChFnd80/07161817382D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (29)
247

>  <Formula> (29)
C3H9NNa2O7P2

>  <MolWeight> (29)
279.033122

>  <Item Name> (29)
Pamidronate Disodium

>  <Catalog Number> (29)
S1311

>  <Synonyms> (29)
Aredia

>  <Target> (29)
Others

>  <Form> (29)
Disodium salt

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

>  <CAS Number> (29)
57248-88-1

$$$$
Alizarin.cdx
csChFnd80/07161817382D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (30)
251

>  <Formula> (30)
C14H8O4

>  <MolWeight> (30)
240.21092

>  <Item Name> (30)
Alizarin

>  <Catalog Number> (30)
S2526

>  <Synonyms> (30)
Anthraquinonic

>  <Target> (30)
P450 (e.g. CYP17)

>  <Form> (30)
Free Base

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

>  <CAS Number> (30)
72-48-0

$$$$
Ellagic acid.cdx
csChFnd80/07161817382D

 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
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    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> (31)
256

>  <Formula> (31)
C14H6O8

>  <MolWeight> (31)
302.19264

>  <Item Name> (31)
Ellagic acid

>  <Catalog Number> (31)
S1327

>  <Synonyms> (31)
N/A

>  <Target> (31)
Topoisomerases

>  <Form> (31)
Free Base

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

>  <CAS Number> (31)
476-66-4

$$$$
Fluconazole.cdx
csChFnd80/07161817382D

 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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    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (32)
259

>  <Formula> (32)
C13H12F2N6O

>  <MolWeight> (32)
306.2707864

>  <Item Name> (32)
Fluconazole

>  <Catalog Number> (32)
S1331

>  <Synonyms> (32)
UK 49858

>  <Target> (32)
P450 (e.g. CYP17)

>  <Form> (32)
Free Base

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

>  <CAS Number> (32)
86386-73-4

$$$$
Glimepiride.cdx
csChFnd80/07161817382D

 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
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.4276    5.3831    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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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  6  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
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 25 21  1  0  0  0  0
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 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (33)
268

>  <Formula> (33)
C24H34N4O5S

>  <MolWeight> (33)
490.61556

>  <Item Name> (33)
Glimepiride

>  <Catalog Number> (33)
S1344

>  <Synonyms> (33)
Amaryl, Glista OD

>  <Target> (33)
DPP-4

>  <Form> (33)
Free Base

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

>  <CAS Number> (33)
93479-97-1

$$$$
Ketoconazole.cdx
csChFnd80/07161817382D

 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
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    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
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   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
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   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
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  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
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 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 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> (34)
271

>  <Formula> (34)
C26H28Cl2N4O4

>  <MolWeight> (34)
531.43092

>  <Item Name> (34)
Ketoconazole

>  <Catalog Number> (34)
S1353

>  <Synonyms> (34)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (34)
P450

>  <Form> (34)
Free Base

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

>  <CAS Number> (34)
65277-42-1

$$$$
Acitretin.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (35)
283

>  <Formula> (35)
C21H26O3

>  <MolWeight> (35)
326.42934

>  <Item Name> (35)
Acitretin

>  <Catalog Number> (35)
S1368

>  <Synonyms> (35)
Etretin, RO 10-1670

>  <Target> (35)
Retinoid Receptor

>  <Form> (35)
Free Base

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

>  <CAS Number> (35)
55079-83-9

$$$$
Dorzolamide HCL.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (36)
285

>  <Formula> (36)
C10H17ClN2O4S3

>  <MolWeight> (36)
360.90098

>  <Item Name> (36)
Dorzolamide HCL

>  <Catalog Number> (36)
S1375

>  <Synonyms> (36)
Trusopt, Cosopt

>  <Target> (36)
Carbonic Anhydrase

>  <Form> (36)
Hydrochloride

>  <URL> (36)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (36)
130693-82-2

$$$$
Isotretinoin.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (37)
288

>  <Formula> (37)
C20H28O2

>  <MolWeight> (37)
300.43512

>  <Item Name> (37)
Isotretinoin

>  <Catalog Number> (37)
S1379

>  <Synonyms> (37)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (37)
Hydroxylase

>  <Form> (37)
Free Base

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

>  <CAS Number> (37)
4759-48-2

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/07161817382D

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>  <Mol_ID> (38)
289

>  <Formula> (38)
C37H48N4O5

>  <MolWeight> (38)
628.80082

>  <Item Name> (38)
Lopinavir (ABT-378)

>  <Catalog Number> (38)
S1380

>  <Synonyms> (38)
ABT-378

>  <Target> (38)
HIV Protease

>  <Form> (38)
Free Base

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

>  <CAS Number> (38)
192725-17-0

$$$$
Nafamostat mesylate.cdx
csChFnd80/07161817382D

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    2.0927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 27 30  2  0  0  0  0
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 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (39)
295

>  <Formula> (39)
C21H25N5O8S2

>  <MolWeight> (39)
539.5819

>  <Item Name> (39)
Nafamostat mesylate

>  <Catalog Number> (39)
S1386

>  <Synonyms> (39)
Futhan, FUT-175

>  <Target> (39)
Proteasome

>  <Form> (39)
Dimesylate

>  <URL> (39)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (39)
82956-11-4

$$$$
Omeprazole.cdx
csChFnd80/07161817382D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.2289    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
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 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (40)
297

>  <Formula> (40)
C17H19N3O3S

>  <MolWeight> (40)
345.41606

>  <Item Name> (40)
Omeprazole (Prilosec)

>  <Catalog Number> (40)
S1389

>  <Synonyms> (40)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (40)
Proton Pump, ATPase

>  <Form> (40)
Free Base

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

>  <CAS Number> (40)
73590-58-6

$$$$
Trilostane.cdx
csChFnd80/07161817382D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    3.6262    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2635    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    3.0899    0.0000 C   0  0  2  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  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
  1 18  1  0  0  0  0
 18 19  3  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  1  0  0  0
  3 22  1  0  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
>  <Mol_ID> (41)
308

>  <Formula> (41)
C20H27NO3

>  <MolWeight> (41)
329.43328

>  <Item Name> (41)
Trilostane

>  <Catalog Number> (41)
S1404

>  <Synonyms> (41)
Vetoryl

>  <Target> (41)
Dehydrogenase

>  <Form> (41)
Free Base

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

>  <CAS Number> (41)
13647-35-3

$$$$
Repaglinide.cdx
csChFnd80/07161817382D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    1.3927    0.0000 C   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
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (42)
318

>  <Formula> (42)
C27H36N2O4

>  <MolWeight> (42)
452.58574

>  <Item Name> (42)
Repaglinide

>  <Catalog Number> (42)
S1426

>  <Synonyms> (42)
Prandin, GlucoNorm, NovoNorm

>  <Target> (42)
Potassium Channel

>  <Form> (42)
Free Base

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

>  <CAS Number> (42)
135062-02-1

$$$$
Risedronate sodium.cdx
csChFnd80/07161817382D

 18 17  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 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> (43)
319

>  <Formula> (43)
C7H10NNaO7P2

>  <MolWeight> (43)
305.094092

>  <Item Name> (43)
Risedronate sodium

>  <Catalog Number> (43)
S1428

>  <Synonyms> (43)
Actonel

>  <Target> (43)
Others

>  <Form> (43)
Sodium salt

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

>  <CAS Number> (43)
115436-72-1

$$$$
Rolipram.cdx
csChFnd80/07161817382D

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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (44)
320

>  <Formula> (44)
C16H21NO3

>  <MolWeight> (44)
275.34284

>  <Item Name> (44)
Rolipram

>  <Catalog Number> (44)
S1430

>  <Synonyms> (44)
N/A

>  <Target> (44)
PDE

>  <Form> (44)
Free Base

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

>  <CAS Number> (44)
61413-54-5

$$$$
A 922500.cdx
csChFnd80/07161817382D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (45)
321

>  <Formula> (45)
C26H24N2O4

>  <MolWeight> (45)
428.47976

>  <Item Name> (45)
A 922500

>  <Catalog Number> (45)
S2674

>  <Synonyms> (45)
N/A

>  <Target> (45)
Diacylglycerol Acyltransferase 1

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (45)
959122-11-3

$$$$
Topiramate.cdx
csChFnd80/07161817382D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (46)
325

>  <Formula> (46)
C12H21NO8S

>  <MolWeight> (46)
339.36204

>  <Item Name> (46)
Topiramate

>  <Catalog Number> (46)
S1438

>  <Synonyms> (46)
Topamax

>  <Target> (46)
Carbonic Anhydrase

>  <Form> (46)
Free Base

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

>  <CAS Number> (46)
97240-79-4

$$$$
Voriconazole.cdx
csChFnd80/07161817382D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (47)
329

>  <Formula> (47)
C16H14F3N5O

>  <MolWeight> (47)
349.3104696

>  <Item Name> (47)
Voriconazole

>  <Catalog Number> (47)
S1442

>  <Synonyms> (47)
Vfend

>  <Target> (47)
P450

>  <Form> (47)
Free Base

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

>  <CAS Number> (47)
137234-62-9

$$$$
Zileuton.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (48)
330

>  <Formula> (48)
C11H12N2O2S

>  <MolWeight> (48)
236.29018

>  <Item Name> (48)
Zileuton

>  <Catalog Number> (48)
S1443

>  <Synonyms> (48)
ZYFLO

>  <Target> (48)
Lipoxygenase

>  <Form> (48)
Free Base

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

>  <CAS Number> (48)
111406-87-2

$$$$
Zonisamide.cdx
csChFnd80/07161817382D

 14 15  0  0  0  0  0  0  0  0999 V2000
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Zonegran

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Sodium Channel

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Free Base

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68291-97-4

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Farnesyltransferase, Ras

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192185-72-1

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PDE

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http://www.selleckchem.com/products/Cilomilast(SB-207499).html

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153259-65-5

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M  END
>  <Mol_ID> (53)
347

>  <Formula> (53)
C27H44O3

>  <MolWeight> (53)
416.63646

>  <Item Name> (53)
Calcitriol (Rocaltrol)

>  <Catalog Number> (53)
S1466

>  <Synonyms> (53)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (53)
Others

>  <Form> (53)
Free Base

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

>  <CAS Number> (53)
32222-06-3

$$$$
FCE28073.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (54)
353

>  <Formula> (54)
C18H23FN2O5S

>  <MolWeight> (54)
398.4490232

>  <Item Name> (54)
Safinamide Mesylate (FCE28073)

>  <Catalog Number> (54)
S1472

>  <Synonyms> (54)
FCE-28073(R-isomer), PNU-151774E, NW-1015 

>  <Target> (54)
MAO

>  <Form> (54)
Mesylate

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

>  <CAS Number> (54)
202825-46-5

$$$$
BMS-790052.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (55)
360

>  <Formula> (55)
C40H50N8O6

>  <MolWeight> (55)
738.875

>  <Item Name> (55)
Daclatasvir (BMS-790052)

>  <Catalog Number> (55)
S1482

>  <Synonyms> (55)
N/A

>  <Target> (55)
HCV Protease

>  <Form> (55)
Free Base

>  <URL> (55)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (55)
1009119-64-5

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/07161817382D

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>  <Mol_ID> (56)
373

>  <Formula> (56)
C23H31NO7

>  <MolWeight> (56)
433.49474

>  <Item Name> (56)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (56)
S1501

>  <Synonyms> (56)
CellCept, RS 61443, TM-MMF

>  <Target> (56)
Dehydrogenase

>  <Form> (56)
Free Base

>  <URL> (56)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (56)
128794-94-5

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (57)
374

>  <Formula> (57)
C10H14N4O4

>  <MolWeight> (57)
254.24256

>  <Item Name> (57)
Dyphylline (Dilor)

>  <Catalog Number> (57)
S1504

>  <Synonyms> (57)
Neothylline, Lufyllin, diprophylline

>  <Target> (57)
PDE

>  <Form> (57)
Free Base

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

>  <CAS Number> (57)
479-18-5

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/07161817382D

 33 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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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (58)
376

>  <Formula> (58)
C23H43N3O5

>  <MolWeight> (58)
441.60462

>  <Item Name> (58)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (58)
S1506

>  <Synonyms> (58)
Perindopril, Coversyl

>  <Target> (58)
RAAS

>  <Form> (58)
t-Butylamine

>  <URL> (58)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (58)
107133-36-8

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/07161817382D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (59)
377

>  <Formula> (59)
C25H28N6O

>  <MolWeight> (59)
428.52942

>  <Item Name> (59)
Irbesartan (Avapro)

>  <Catalog Number> (59)
S1507

>  <Synonyms> (59)
BMS-186295, SR-47436                                                                          

>  <Target> (59)
RAAS

>  <Form> (59)
Free Base

>  <URL> (59)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

>  <CAS Number> (59)
138402-11-6

$$$$
CIALIS (tadalafil).cdx
csChFnd80/07161817382D

 30 35  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> (60)
379

>  <Formula> (60)
C22H19N3O4

>  <MolWeight> (60)
389.40396

>  <Item Name> (60)
Tadalafil (Cialis)

>  <Catalog Number> (60)
S1512

>  <Synonyms> (60)
IC 351

>  <Target> (60)
PDE

>  <Form> (60)
Free Base

>  <URL> (60)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

>  <CAS Number> (60)
171596-29-5

$$$$
Febuxostat.cdx
csChFnd80/07161817382D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (61)
404

>  <Formula> (61)
C16H16N2O3S

>  <MolWeight> (61)
316.37484

>  <Item Name> (61)
Febuxostat (Uloric)

>  <Catalog Number> (61)
S1547

>  <Synonyms> (61)
Adenuric

>  <Target> (61)
Others

>  <Form> (61)
Free Base

>  <URL> (61)
http://www.selleckchem.com/products/Febuxostat(Uloric).html

>  <CAS Number> (61)
144060-53-7

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (62)
405

>  <Formula> (62)
C21H25ClO6

>  <MolWeight> (62)
408.8726

>  <Item Name> (62)
Dapagliflozin

>  <Catalog Number> (62)
S1548

>  <Synonyms> (62)
BMS-512148

>  <Target> (62)
SGLT 

>  <Form> (62)
Free Base

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

>  <CAS Number> (62)
461432-26-8

$$$$
Pimobendan.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (63)
406

>  <Formula> (63)
C19H18N4O2

>  <MolWeight> (63)
334.37182

>  <Item Name> (63)
Pimobendan (Vetmedin)

>  <Catalog Number> (63)
S1550

>  <Synonyms> (63)
Acardi, pimobendane

>  <Target> (63)
PDE

>  <Form> (63)
Free Base

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

>  <CAS Number> (63)
74150-27-9

$$$$
Clarithromycin.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (64)
409

>  <Formula> (64)
C38H69NO13

>  <MolWeight> (64)
747.95336

>  <Item Name> (64)
Clarithromycin (Biaxin, Klacid)

>  <Catalog Number> (64)
S2555

>  <Synonyms> (64)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (64)
P450

>  <Form> (64)
Free Base

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

>  <CAS Number> (64)
81103-11-9

$$$$
Apixaban.cdx
csChFnd80/07161817382D

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   10.5286    0.0000    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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M  END
>  <Mol_ID> (65)
435

>  <Formula> (65)
C25H25N5O4

>  <MolWeight> (65)
459.4971

>  <Item Name> (65)
Apixaban

>  <Catalog Number> (65)
S1593

>  <Synonyms> (65)
N/A

>  <Target> (65)
Factor Xa 

>  <Form> (65)
Free Base

>  <URL> (65)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (65)
503612-47-3

$$$$
SULLA (sulfameter).cdx
csChFnd80/07161817382D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5496    3.1224    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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  4  8  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (66)
451

>  <Formula> (66)
C11H12N4O3S

>  <MolWeight> (66)
280.30298

>  <Item Name> (66)
Sulfameter (Bayrena)

>  <Catalog Number> (66)
S1618

>  <Synonyms> (66)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (66)
DHFR

>  <Form> (66)
Free Base

>  <URL> (66)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

>  <CAS Number> (66)
651-06-9

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/07161817382D

 18 13  0  0  0  0  0  0  0  0999 V2000
    2.8316    3.0899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8811    2.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    4.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (67)
455

>  <Formula> (67)
C4H19NNaO10P2

>  <MolWeight> (67)
326.131652

>  <Item Name> (67)
Alendronate sodium trihydrate

>  <Catalog Number> (67)
S1624

>  <Synonyms> (67)
N/A

>  <Target> (67)
Others

>  <Form> (67)
Sodium Salt

>  <URL> (67)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

>  <CAS Number> (67)
121268-17-5

$$$$
ALLI (orlistat).cdx
csChFnd80/07161817382D

 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
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M  END
>  <Mol_ID> (68)
460

>  <Formula> (68)
C29H53NO5

>  <MolWeight> (68)
495.73482

>  <Item Name> (68)
Orlistat (Alli, Xenical)

>  <Catalog Number> (68)
S1629

>  <Synonyms> (68)
Tetrahydrolipstatin

>  <Target> (68)
Lipase

>  <Form> (68)
Free Base

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

>  <CAS Number> (68)
96829-58-2

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/07161817382D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (69)
466

>  <Formula> (69)
C13H18O2

>  <MolWeight> (69)
206.28082

>  <Item Name> (69)
Ibuprofen (Advil)

>  <Catalog Number> (69)
S1638

>  <Synonyms> (69)
Brufen, Nurofen, Motrin 

>  <Target> (69)
COX

>  <Form> (69)
Free Base

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

>  <CAS Number> (69)
15687-27-1

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/07161817382D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (70)
468

>  <Formula> (70)
C7H6ClN3O4S2

>  <MolWeight> (70)
295.72324

>  <Item Name> (70)
Chlorothiazide

>  <Catalog Number> (70)
S1641

>  <Synonyms> (70)
Diuril, Chlotride

>  <Target> (70)
Others

>  <Form> (70)
Free Base

>  <URL> (70)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

>  <CAS Number> (70)
58-94-6

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/07161817382D

 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
  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
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 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> (71)
469

>  <Formula> (71)
C10H13NO4

>  <MolWeight> (71)
211.21452

>  <Item Name> (71)
Methyldopa (Aldomet)

>  <Catalog Number> (71)
S1642

>  <Synonyms> (71)
Aldoril 

>  <Target> (71)
Others

>  <Form> (71)
Free Base

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

>  <CAS Number> (71)
555-30-6

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/07161817382D

 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
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    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (72)
470

>  <Formula> (72)
C24H40O4

>  <MolWeight> (72)
392.572

>  <Item Name> (72)
Ursodiol (Actigal Urso)

>  <Catalog Number> (72)
S1643

>  <Synonyms> (72)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (72)
Others

>  <Form> (72)
Free Base

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

>  <CAS Number> (72)
128-13-2

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/07161817382D

 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> (73)
479

>  <Formula> (73)
C10H14N2O5

>  <MolWeight> (73)
242.22856

>  <Item Name> (73)
Telbivudine (Sebivo, Tyzeka)

>  <Catalog Number> (73)
S1651

>  <Synonyms> (73)
N/A

>  <Target> (73)
Reverse Transcriptase

>  <Form> (73)
Free Base

>  <URL> (73)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

>  <CAS Number> (73)
3424-98-4

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/07161817382D

 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
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   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
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  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> (74)
481

>  <Formula> (74)
C20H28O2

>  <MolWeight> (74)
300.43512

>  <Item Name> (74)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (74)
S1653

>  <Synonyms> (74)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (74)
Retinoid Receptor

>  <Form> (74)
Free Base

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

>  <CAS Number> (74)
302-79-4

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/07161817382D

 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> (75)
483

>  <Formula> (75)
C24H21F2NO3

>  <MolWeight> (75)
409.4252464

>  <Item Name> (75)
Ezetimibe (Zetia)

>  <Catalog Number> (75)
S1655

>  <Synonyms> (75)
Zetia, Ezetrol

>  <Target> (75)
Others

>  <Form> (75)
Free Base

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

>  <CAS Number> (75)
163222-33-1

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/07161817382D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (76)
491

>  <Formula> (76)
C16H24N10O4

>  <MolWeight> (76)
420.42636

>  <Item Name> (76)
Aminophylline (Truphylline)

>  <Catalog Number> (76)
S1673

>  <Synonyms> (76)
Somopphyllin, Aminocadol, Phyllocontin 

>  <Target> (76)
PDE

>  <Form> (76)
Ethylenediamine

>  <URL> (76)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

>  <CAS Number> (76)
317-34-0 

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/07161817382D

 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> (77)
494

>  <Formula> (77)
C10H20N2S4

>  <MolWeight> (77)
296.5392

>  <Item Name> (77)
Disulfiram (Antabuse)

>  <Catalog Number> (77)
S1680

>  <Synonyms> (77)
Antabuse, Antabus

>  <Target> (77)
Dehydrogenase

>  <Form> (77)
Free Base

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

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

$$$$
APRISO (mesalamine).cdx
csChFnd80/07161817382D

 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> (78)
495

>  <Formula> (78)
C7H7NO3

>  <MolWeight> (78)
153.13538

>  <Item Name> (78)
Mesalamine (Lialda)

>  <Catalog Number> (78)
S1681

>  <Synonyms> (78)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (78)
I¦ÊB/IKK

>  <Form> (78)
Free Base

>  <URL> (78)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

>  <CAS Number> (78)
89-57-6

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/07161817382D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (79)
504

>  <Formula> (79)
C21H30O5

>  <MolWeight> (79)
362.4599

>  <Item Name> (79)
Hydrocortisone (Cortisol)

>  <Catalog Number> (79)
S1696

>  <Synonyms> (79)
Cortisol

>  <Target> (79)
Glucocorticoid Receptor

>  <Form> (79)
Free Base

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

>  <CAS Number> (79)
50-23-7

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/07161817382D

 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> (80)
510

>  <Formula> (80)
C8H11N3O3S

>  <MolWeight> (80)
229.25624

>  <Item Name> (80)
Lamivudine (Epivir)

>  <Catalog Number> (80)
S1706

>  <Synonyms> (80)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (80)
Reverse Transcriptase

>  <Form> (80)
Free Base

>  <URL> (80)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (80)
134678-17-4

$$$$
EXJADE (deferasirox).cdx
csChFnd80/07161817382D

 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
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 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
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 15 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 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> (81)
514

>  <Formula> (81)
C21H15N3O4

>  <MolWeight> (81)
373.3615

>  <Item Name> (81)
Deferasirox (Exjade)

>  <Catalog Number> (81)
S1712

>  <Synonyms> (81)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (81)
P450 (e.g. CYP17)

>  <Form> (81)
Free Base

>  <URL> (81)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

>  <CAS Number> (81)
201530-41-8

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/07161817382D

 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> (82)
517

>  <Formula> (82)
C21H27N5O4S

>  <MolWeight> (82)
445.53518

>  <Item Name> (82)
Glipizide (Glucotrol)

>  <Catalog Number> (82)
S1715

>  <Synonyms> (82)
Glucotrol XL 

>  <Target> (82)
Others

>  <Form> (82)
Free Base

>  <URL> (82)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

>  <CAS Number> (82)
29094-61-9

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/07161817382D

 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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 15 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
 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> (83)
518

>  <Formula> (83)
C23H28ClN3O5S

>  <MolWeight> (83)
494.00352

>  <Item Name> (83)
Glyburide (Glibenclamide)

>  <Catalog Number> (83)
S1716

>  <Synonyms> (83)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide 

>  <Target> (83)
Potassium Channel

>  <Form> (83)
Free Base

>  <URL> (83)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

>  <CAS Number> (83)
10238-21-8 

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/07161817382D

 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> (84)
525

>  <Formula> (84)
C15H22O3

>  <MolWeight> (84)
250.33338

>  <Item Name> (84)
Gemfibrozil (Lopid)

>  <Catalog Number> (84)
S1729

>  <Synonyms> (84)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (84)
PPAR

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

>  <CAS Number> (84)
25812-30-0

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/07161817382D

 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
    7.2831    2.1073    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
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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  2  0  0  0  0
M  END
>  <Mol_ID> (85)
530

>  <Formula> (85)
C11H15NO5

>  <MolWeight> (85)
241.2405

>  <Item Name> (85)
Methocarbamol (Robaxin)

>  <Catalog Number> (85)
S1736

>  <Synonyms> (85)
Robaxin

>  <Target> (85)
Carbonic Anhydrase

>  <Form> (85)
Free Base

>  <URL> (85)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

>  <CAS Number> (85)
532-03-6

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/07161817382D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (86)
532

>  <Formula> (86)
C10H7N3S

>  <MolWeight> (86)
201.24768

>  <Item Name> (86)
Thiabendazole

>  <Catalog Number> (86)
S1739

>  <Synonyms> (86)
Mintezol, Equizole

>  <Target> (86)
P450 (e.g. CYP17)

>  <Form> (86)
Free Base

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

>  <CAS Number> (86)
148-79-8

$$$$
Pitavastatin calcium.cdx
csChFnd80/07161817382D

 63 68  0  0  0  0  0  0  0  0999 V2000
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (87)
537

>  <Formula> (87)
C50H46CaF2N2O8

>  <MolWeight> (87)
880.9836464

>  <Item Name> (87)
Pitavastatin calcium (Livalo)

>  <Catalog Number> (87)
S1759

>  <Synonyms> (87)
Livalo

>  <Target> (87)
HMG-CoA Reductase

>  <Form> (87)
Calcium salt

>  <URL> (87)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

>  <CAS Number> (87)
147526-32-7

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07161817382D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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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> (88)
553

>  <Formula> (88)
C25H38O5

>  <MolWeight> (88)
418.56622

>  <Item Name> (88)
Simvastatin (Zocor)

>  <Catalog Number> (88)
S1792

>  <Synonyms> (88)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (88)
HMG-CoA Reductase

>  <Form> (88)
Free Base

>  <URL> (88)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (88)
79902-63-9

$$$$
ALTACE (ramipril).cdx
csChFnd80/07161817382D

 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
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    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
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    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (89)
554

>  <Formula> (89)
C23H32N2O5

>  <MolWeight> (89)
416.51058

>  <Item Name> (89)
Ramipril (Altace)

>  <Catalog Number> (89)
S1793

>  <Synonyms> (89)
Tritace

>  <Target> (89)
RAAS

>  <Form> (89)
Free Base

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

>  <CAS Number> (89)
87333-19-5

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/07161817382D

 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
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   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  2  7  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 11  2  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
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (90)
555

>  <Formula> (90)
C20H21ClO4

>  <MolWeight> (90)
360.83134

>  <Item Name> (90)
Fenofibrate (Tricor, Trilipix)

>  <Catalog Number> (90)
S1794

>  <Synonyms> (90)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (90)
NULL

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

>  <CAS Number> (90)
49562-28-9

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/07161817382D

 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
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   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
 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  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (91)
557

>  <Formula> (91)
C13H23ClN4O3S

>  <MolWeight> (91)
350.86472

>  <Item Name> (91)
Ranitidine Hydrochloride

>  <Catalog Number> (91)
S1801

>  <Synonyms> (91)
AH19065

>  <Target> (91)
Histamine Receptor antagonist

>  <Form> (91)
Hydrochloride

>  <URL> (91)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

>  <CAS Number> (91)
66357-59-3

$$$$
Acipimox.cdx
csChFnd80/07161817382D

 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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    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
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    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
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M  END
>  <Mol_ID> (92)
558

>  <Formula> (92)
C6H6N2O3

>  <MolWeight> (92)
154.12344

>  <Item Name> (92)
Acipimox 

>  <Catalog Number> (92)
S1806

>  <Synonyms> (92)
K-9321, Olbemox, Olbetam

>  <Target> (92)
Others

>  <Form> (92)
Free Base

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

>  <CAS Number> (92)
51037-30-0

$$$$
CHENIX (chenodiol).cdx
csChFnd80/07161817382D

 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  2  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
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    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    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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 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (93)
568

>  <Formula> (93)
C24H40O4

>  <MolWeight> (93)
392.572

>  <Item Name> (93)
Chenodeoxycholic acid

>  <Catalog Number> (93)
S1843

>  <Synonyms> (93)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid 

>  <Target> (93)
NULL

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

>  <CAS Number> (93)
474-25-9 

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/07161817382D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (94)
575

>  <Formula> (94)
C6H7N3O

>  <MolWeight> (94)
137.13928

>  <Item Name> (94)
Isoniazid (Tubizid)

>  <Catalog Number> (94)
S1937

>  <Synonyms> (94)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (94)
Angiogenesis

>  <Form> (94)
Free Base

>  <URL> (94)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

>  <CAS Number> (94)
54-85-3

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/07161817382D

 35 35  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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M  END
>  <Mol_ID> (95)
578

>  <Formula> (95)
C24H32N2O9

>  <MolWeight> (95)
492.51888

>  <Item Name> (95)
Enalapril maleate (Vasotec)

>  <Catalog Number> (95)
S1941

>  <Synonyms> (95)
Glioten, Renitec 

>  <Target> (95)
Opioid Receptor

>  <Form> (95)
Maleate

>  <URL> (95)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (95)
76095-16-4

$$$$
Metformin hydrochloride.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (96)
580

>  <Formula> (96)
C4H12ClN5

>  <MolWeight> (96)
165.62458

>  <Item Name> (96)
Metformin hydrochloride (Glucophage)

>  <Catalog Number> (96)
S1950

>  <Synonyms> (96)
Glucophage, Riomet, Diabex

>  <Target> (96)
Others

>  <Form> (96)
Hydrochloride

>  <URL> (96)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

>  <CAS Number> (96)
1115-70-4

$$$$
Methoxsalen.cdx
csChFnd80/07161817382D

 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
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M  END
>  <Mol_ID> (97)
581

>  <Formula> (97)
C12H8O4

>  <MolWeight> (97)
216.18952

>  <Item Name> (97)
Methoxsalen (Oxsoralen)

>  <Catalog Number> (97)
S1952

>  <Synonyms> (97)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (97)
P450 (e.g. CYP17)

>  <Form> (97)
Free Base

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

>  <CAS Number> (97)
298-81-7

$$$$
pyrimethamine.cdx
csChFnd80/07161817382D

 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
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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  6 10  1  0  0  0  0
  5 11  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> (98)
597

>  <Formula> (98)
C12H13ClN4

>  <MolWeight> (98)
248.71142

>  <Item Name> (98)
Pyrimethamine

>  <Catalog Number> (98)
S2006

>  <Synonyms> (98)
Daraprim

>  <Target> (98)
NULL

>  <Form> (98)
Free Base

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

>  <CAS Number> (98)
58-14-0

$$$$
Tanshinone I.cdx
csChFnd80/07161817382D

 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
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  1  2  2  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (99)
608

>  <Formula> (99)
C18H12O3

>  <MolWeight> (99)
276.28608

>  <Item Name> (99)
Tanshinone I

>  <Catalog Number> (99)
S2364

>  <Synonyms> (99)
N/A

>  <Target> (99)
Others

>  <Form> (99)
Free Base

>  <URL> (99)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (99)
568-73-0

$$$$
Tanshinone IIA.cdx
csChFnd80/07161817382D

 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
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  3 18  1  0  0  0  0
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 14 20  2  0  0  0  0
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 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (100)
609

>  <Formula> (100)
C19H18O3

>  <MolWeight> (100)
294.34442

>  <Item Name> (100)
Tanshinone IIA (Tanshinone B)

>  <Catalog Number> (100)
S2365

>  <Synonyms> (100)
Tanshinone B, Tanshinone II

>  <Target> (100)
Lipase

>  <Form> (100)
Free Base

>  <URL> (100)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

>  <CAS Number> (100)
568-72-9

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/07161817382D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (101)
610

>  <Formula> (101)
C20H26ClNO4

>  <MolWeight> (101)
379.87774

>  <Item Name> (101)
Tetrahydropapaverine hydrochloride

>  <Catalog Number> (101)
S2367

>  <Synonyms> (101)
N/A

>  <Target> (101)
Hydroxylase

>  <Form> (101)
Hydrochloride

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

>  <CAS Number> (101)
6429-04-5 

$$$$
Aloin.cdx
csChFnd80/07161817382D

 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
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 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (102)
618

>  <Formula> (102)
C21H22O9

>  <MolWeight> (102)
418.39398

>  <Item Name> (102)
Aloin (Barbaloin)

>  <Catalog Number> (102)
S2375 

>  <Synonyms> (102)
Barbaloin

>  <Target> (102)
Tyrosinase

>  <Form> (102)
Free Base

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

>  <CAS Number> (102)
1415-73-2 

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/07161817382D

 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
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 33 35  2  0  0  0  0
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M  END
>  <Mol_ID> (103)
619

>  <Formula> (103)
C42H65NO16

>  <MolWeight> (103)
839.9626

>  <Item Name> (103)
Ammonium Glycyrrhizinate (AMGZ)

>  <Catalog Number> (103)
S2376

>  <Synonyms> (103)
AMGZ

>  <Target> (103)
Dehydrogenase

>  <Form> (103)
Glycyrrhizic acid salt

>  <URL> (103)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

>  <CAS Number> (103)
1407-03-0

$$$$
Biochanin A.cdx
csChFnd80/07161817382D

 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
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  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (104)
620

>  <Formula> (104)
C16H12O5

>  <MolWeight> (104)
284.26348

>  <Item Name> (104)
Biochanin A (4-Methylgenistein)

>  <Catalog Number> (104)
S2377

>  <Synonyms> (104)
4-Methylgenistein

>  <Target> (104)
FAAH

>  <Form> (104)
Free Base

>  <URL> (104)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

>  <CAS Number> (104)
491-80-5

$$$$
Diosmetin.cdx
csChFnd80/07161817382D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (105)
623

>  <Formula> (105)
C16H12O6

>  <MolWeight> (105)
300.26288

>  <Item Name> (105)
Diosmetin (Luteolin 4-methyl ether)

>  <Catalog Number> (105)
S2380

>  <Synonyms> (105)
Luteolin 4-methyl ether

>  <Target> (105)
P450 (e.g. CYP17)

>  <Form> (105)
Free Base

>  <URL> (105)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

>  <CAS Number> (105)
520-34-3

$$$$
D-Mannitol.cdx
csChFnd80/07161817382D

 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> (106)
624

>  <Formula> (106)
C6H14O6

>  <MolWeight> (106)
182.17176

>  <Item Name> (106)
D-Mannitol (Osmitrol)

>  <Catalog Number> (106)
S2381 

>  <Synonyms> (106)
Mannitol, Osmitrol, Osmofundin

>  <Target> (106)
Others

>  <Form> (106)
Free Base

>  <URL> (106)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (106)
69-65-8 

$$$$
L-carnitine.cdx
csChFnd80/07161817382D

 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> (107)
631

>  <Formula> (107)
C7H15NO3

>  <MolWeight> (107)
161.1989

>  <Item Name> (107)
L-carnitine (Levocarnitine)

>  <Catalog Number> (107)
S2388

>  <Synonyms> (107)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (107)
Others

>  <Form> (107)
quaternary-N  salt

>  <URL> (107)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (107)
541-15-1

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/07161817382D

 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
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    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
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    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> (108)
632

>  <Formula> (108)
C27H34O14

>  <MolWeight> (108)
582.55046

>  <Item Name> (108)
Naringin Dihydrochalcone (Naringin DC)

>  <Catalog Number> (108)
S2389 

>  <Synonyms> (108)
Naringin DC

>  <Target> (108)
Phospholipase (e.g. PLA)

>  <Form> (108)
Free Base

>  <URL> (108)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

>  <CAS Number> (108)
18916-17-1

$$$$
Polydatin.cdx
csChFnd80/07161817382D

 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
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 20 21  1  0  0  0  0
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 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> (109)
633

>  <Formula> (109)
C20H22O8

>  <MolWeight> (109)
390.38388

>  <Item Name> (109)
Polydatin(Piceid)

>  <Catalog Number> (109)
S2390

>  <Synonyms> (109)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (109)
Phospholipase (e.g. PLA)

>  <Form> (109)
Free Base

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

>  <CAS Number> (109)
65914-17-2

$$$$
Sorbitol.cdx
csChFnd80/07161817382D

 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  2  0  0  0  0  0  0  0  0  0
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Glucitol 

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Free Base

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http://www.selleckchem.com/products/Sorbitol(Glucitol).html

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50-70-4 

$$$$
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csChFnd80/07161817382D

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P450

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480-41-1

$$$$
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csChFnd80/07161817382D

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25990-60-7

$$$$
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csChFnd80/07161817382D

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PDE

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85416-73-5

$$$$
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csChFnd80/07161817382D

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162401-32-3

$$$$
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csChFnd80/07161817382D

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$$$$
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csChFnd80/07161817382D

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670

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>  <MolWeight> (116)
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N/A 

>  <Target> (116)
Thrombin

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

>  <CAS Number> (116)
211915-06-9

$$$$
Avasimibe.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (117)
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>  <Formula> (117)
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>  <MolWeight> (117)
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>  <Item Name> (117)
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>  <Synonyms> (117)
CI-1011

>  <Target> (117)
P450

>  <Form> (117)
Free Base

>  <URL> (117)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

>  <CAS Number> (117)
166518-60-1 

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (118)
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>  <Formula> (118)
C22H18O11

>  <MolWeight> (118)
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>  <Item Name> (118)
(-)-Epigallocatechin gallate

>  <Catalog Number> (118)
S2250

>  <Synonyms> (118)
EGCG

>  <Target> (118)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (118)
Free Base

>  <URL> (118)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

>  <CAS Number> (118)
989-51-5

$$$$
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csChFnd80/07161817382D

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>  <Mol_ID> (119)
716

>  <Formula> (119)
C10H8O3

>  <MolWeight> (119)
176.16872

>  <Item Name> (119)
4-Methylumbelliferone (4-MU)

>  <Catalog Number> (119)
S2256

>  <Synonyms> (119)
4-MU

>  <Target> (119)
Others

>  <Form> (119)
Free Base

>  <URL> (119)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

>  <CAS Number> (119)
90-33-5

$$$$
Apigenin.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (120)
720

>  <Formula> (120)
C15H10O5

>  <MolWeight> (120)
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>  <Item Name> (120)
Apigenin

>  <Catalog Number> (120)
S2262

>  <Synonyms> (120)
N/A

>  <Target> (120)
P450

>  <Form> (120)
Free Base

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

>  <CAS Number> (120)
520-36-5

$$$$
Baicalein.cdx
csChFnd80/07161817382D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (121)
724

>  <Formula> (121)
C15H10O5

>  <MolWeight> (121)
270.2369

>  <Item Name> (121)
Baicalein

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S2268

>  <Synonyms> (121)
N/A

>  <Target> (121)
P450

>  <Form> (121)
Free Base

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

>  <CAS Number> (121)
491-67-8

$$$$
Chlorogenic acid.cdx
csChFnd80/07161817382D

 25 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (122)
735

>  <Formula> (122)
C16H18O9

>  <MolWeight> (122)
354.30872

>  <Item Name> (122)
Chlorogenic acid

>  <Catalog Number> (122)
S2280

>  <Synonyms> (122)
N/A

>  <Target> (122)
Others

>  <Form> (122)
Free Base

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

>  <CAS Number> (122)
327-97-9

$$$$
Emodin.cdx
csChFnd80/07161817382D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (123)
747

>  <Formula> (123)
C15H10O5

>  <MolWeight> (123)
270.2369

>  <Item Name> (123)
Emodin

>  <Catalog Number> (123)
S2295

>  <Synonyms> (123)
N/A

>  <Target> (123)
Dehydrogenase

>  <Form> (123)
Free Base

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

>  <CAS Number> (123)
518-82-1

$$$$
Enoxolone.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (124)
748

>  <Formula> (124)
C30H46O4

>  <MolWeight> (124)
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>  <Item Name> (124)
Enoxolone (Glycyrrhetin)

>  <Catalog Number> (124)
S2296

>  <Synonyms> (124)
Glycyrrhetin, Uralenic acid 

>  <Target> (124)
Dehydrogenase

>  <Form> (124)
Free Base

>  <URL> (124)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

>  <CAS Number> (124)
471-53-4

$$$$
Glycyrrhizic acid.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (125)
754

>  <Formula> (125)
C42H62O16

>  <MolWeight> (125)
822.93208

>  <Item Name> (125)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Catalog Number> (125)
S2302

>  <Synonyms> (125)
N/A

>  <Target> (125)
Others

>  <Form> (125)
Free Base

>  <URL> (125)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

>  <CAS Number> (125)
1405-86-3

$$$$
Tolbutamide.cdx
csChFnd80/07161817382D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
758

>  <Formula> (126)
C12H18N2O3S

>  <MolWeight> (126)
270.34792

>  <Item Name> (126)
Tolbutamide

>  <Catalog Number> (126)
S2443 

>  <Synonyms> (126)
N/A 

>  <Target> (126)
Potassium Channel 

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
64-77-7

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/07161817382D

 32 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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M  END
>  <Mol_ID> (127)
762

>  <Formula> (127)
C24H40O4

>  <MolWeight> (127)
392.572

>  <Item Name> (127)
Hyodeoxycholic acid (HDCA)

>  <Catalog Number> (127)
S2311

>  <Synonyms> (127)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (127)
Others

>  <Form> (127)
Free Base

>  <URL> (127)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

>  <CAS Number> (127)
83-49-8

$$$$
Icariin.cdx
csChFnd80/07161817382D

 48 52  0  0  0  0  0  0  0  0999 V2000
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Icariin

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N/A

>  <Target> (128)
PDE

>  <Form> (128)
Free Base

>  <URL> (128)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (128)
489-32-7

$$$$
Kaempferol.cdx
csChFnd80/07161817382D

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765

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C15H10O6

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>  <Item Name> (129)
Kaempferol

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>  <Synonyms> (129)
N/A

>  <Target> (129)
Estrogen/progestogen Receptor modulator

>  <Form> (129)
Free Base

>  <URL> (129)
http://www.selleckchem.com/products/Kaempferol.html

>  <CAS Number> (129)
520-18-3

$$$$
Limonin.cdx
csChFnd80/07161817382D

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768

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C26H30O8

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Limonin

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S2319

>  <Synonyms> (130)
N/A

>  <Target> (130)
Others

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
1180-71-8

$$$$
Luteolin.cdx
csChFnd80/07161817382D

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769

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C15H10O6

>  <MolWeight> (131)
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>  <Item Name> (131)
Luteolin

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S2320

>  <Synonyms> (131)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (131)
PDE

>  <Form> (131)
Free Base

>  <URL> (131)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (131)
491-70-3 

$$$$
Naringin.cdx
csChFnd80/07161817382D

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    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
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  5  6  2  0  0  0  0
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  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
  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> (132)
778

>  <Formula> (132)
C27H32O14

>  <MolWeight> (132)
580.53458

>  <Item Name> (132)
Naringin (Naringoside)

>  <Catalog Number> (132)
S2329

>  <Synonyms> (132)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (132)
P450 (e.g. CYP17)

>  <Form> (132)
Free Base

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

>  <CAS Number> (132)
10236-47-2 

$$$$
OROTIC ACID.cdx
csChFnd80/07161817382D

 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> (133)
783

>  <Formula> (133)
C5H4N2O4

>  <MolWeight> (133)
156.09626

>  <Item Name> (133)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (133)
S2336

>  <Synonyms> (133)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (133)
Others

>  <Form> (133)
Free Base

>  <URL> (133)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (133)
65-86-1

$$$$
Paeonol.cdx
csChFnd80/07161817382D

 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> (134)
786

>  <Formula> (134)
C9H10O3

>  <MolWeight> (134)
166.1739

>  <Item Name> (134)
Paeonol (Peonol)

>  <Catalog Number> (134)
S2339

>  <Synonyms> (134)
Peonol

>  <Target> (134)
MAO

>  <Form> (134)
Free Base

>  <URL> (134)
http://www.selleckchem.com/products/Paeonol(Peonol).html

>  <CAS Number> (134)
552-41-0 

$$$$
Phlorizin.cdx
csChFnd80/07161817382D

 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
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (135)
789

>  <Formula> (135)
C21H24O10

>  <MolWeight> (135)
436.40926

>  <Item Name> (135)
Phlorizin (Phloridzin)

>  <Catalog Number> (135)
S2343

>  <Synonyms> (135)
Phlorhizin, Phlorizoside 

>  <Target> (135)
SGLT

>  <Form> (135)
Free Base

>  <URL> (135)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

>  <CAS Number> (135)
60-81-1

$$$$
Piperine.cdx
csChFnd80/07161817382D

 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> (136)
790

>  <Formula> (136)
C17H19NO3

>  <MolWeight> (136)
285.33766

>  <Item Name> (136)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (136)
S2344

>  <Synonyms> (136)
Piperin 

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

>  <Form> (136)
Free Base

>  <URL> (136)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (136)
94-62-2 

$$$$
Sodium Danshensu.cdx
csChFnd80/07161817382D

 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> (137)
799

>  <Formula> (137)
C9H9NaO5

>  <MolWeight> (137)
220.15453

>  <Item Name> (137)
Sodium Danshensu

>  <Catalog Number> (137)
S2401

>  <Synonyms> (137)
N/A

>  <Target> (137)
P450

>  <Form> (137)
Sodium Salt

>  <URL> (137)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (137)
67920-52-9

$$$$
Isoliquiritigenin.cdx
csChFnd80/07161817382D

 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
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M  END
>  <Mol_ID> (138)
802

>  <Formula> (138)
C15H12O4

>  <MolWeight> (138)
256.25338

>  <Item Name> (138)
Isoliquiritigenin

>  <Catalog Number> (138)
S2404

>  <Synonyms> (138)
N/A

>  <Target> (138)
Others

>  <Form> (138)
Free Base

>  <URL> (138)
http://www.selleckchem.com/products/Isoliquiritigenin.html

>  <CAS Number> (138)
961-29-5

$$$$
Benserazide hydrochloride.cdx
csChFnd80/07161817382D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (139)
808

>  <Formula> (139)
C10H16ClN3O5

>  <MolWeight> (139)
293.70414

>  <Item Name> (139)
Benserazide HCl

>  <Catalog Number> (139)
S2453

>  <Synonyms> (139)
Ro-4-4602

>  <Target> (139)
Dopamine Receptor

>  <Form> (139)
Hydrochloride

>  <URL> (139)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (139)
14919-77-8

$$$$
WAY362450.cdx
csChFnd80/07161817382D

 32 35  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> (140)
837

>  <Formula> (140)
C25H24F2N2O3

>  <MolWeight> (140)
438.4664664

>  <Item Name> (140)
Turofexorate Isopropyl (XL335)

>  <Catalog Number> (140)
S2694

>  <Synonyms> (140)
N/A

>  <Target> (140)
FXR

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/way-362450.html

>  <CAS Number> (140)
629664-81-9

$$$$
Milrinone.cdx
csChFnd80/07161817382D

 16 17  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> (141)
840

>  <Formula> (141)
C12H9N3O

>  <MolWeight> (141)
211.21936

>  <Item Name> (141)
Milrinone (Primacor)

>  <Catalog Number> (141)
S2484

>  <Synonyms> (141)
Primacor

>  <Target> (141)
ATPase

>  <Form> (141)
Free Base

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

>  <CAS Number> (141)
78415-72-2

$$$$
Mycophenolic acid.cdx
csChFnd80/07161817382D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (142)
843

>  <Formula> (142)
C17H20O6

>  <MolWeight> (142)
320.3371

>  <Item Name> (142)
Mycophenolic acid

>  <Catalog Number> (142)
S2487

>  <Synonyms> (142)
Mycophenolate, RS-61443

>  <Target> (142)
Dehydrogenase

>  <Form> (142)
Free Base

>  <URL> (142)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (142)
24280-93-1

$$$$
nateglinide.cdx
csChFnd80/07161817382D

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 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (143)
844

>  <Formula> (143)
C19H27NO3

>  <MolWeight> (143)
317.42258

>  <Item Name> (143)
Nateglinide (Starlix)

>  <Catalog Number> (143)
S2489

>  <Synonyms> (143)
Starlix

>  <Target> (143)
Potassium Channel

>  <Form> (143)
Free Base

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

>  <CAS Number> (143)
105816-04-4

$$$$
Itraconazole.cdx
csChFnd80/07161817382D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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 13  7  1  0  0  0  0
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 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
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 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (144)
845

>  <Formula> (144)
C35H38Cl2N8O4

>  <MolWeight> (144)
705.63342

>  <Item Name> (144)
Itraconazole (Sporanox)

>  <Catalog Number> (144)
S2476

>  <Synonyms> (144)
Sporanox

>  <Target> (144)
P450 (e.g. CYP17)

>  <Form> (144)
Free Base

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

>  <CAS Number> (144)
84625-61-6

$$$$
Ozagrel.cdx
csChFnd80/07161817382D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (145)
852

>  <Formula> (145)
C13H12N2O2

>  <MolWeight> (145)
228.24658

>  <Item Name> (145)
Ozagrel

>  <Catalog Number> (145)
S2496

>  <Synonyms> (145)
OKY 046 

>  <Target> (145)
Factor Xa

>  <Form> (145)
Free Base

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

>  <CAS Number> (145)
82571-53-7

$$$$
Racecadotril.cdx
csChFnd80/07161817382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 16 18  1  0  0  0  0
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M  END
>  <Mol_ID> (146)
856

>  <Formula> (146)
C21H23NO4S

>  <MolWeight> (146)
385.47662

>  <Item Name> (146)
Racecadotril (Acetorphan)

>  <Catalog Number> (146)
S2503

>  <Synonyms> (146)
Acetorphan

>  <Target> (146)
Opioid Receptor

>  <Form> (146)
Free Base

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

>  <CAS Number> (146)
81110-73-8

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/07161817382D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (147)
865

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C23H39ClN6O7S

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Vardenafil Hydrochloride Trihydrate (Vivanza

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S2515

>  <Synonyms> (147)
Levitra 

>  <Target> (147)
PDE

>  <Form> (147)
Hydrochloride trihydrate

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

>  <CAS Number> (147)
224785-90-4

$$$$
untitled.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (148)
883

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C19H18ClN3O5S

>  <MolWeight> (148)
435.88132

>  <Item Name> (148)
Rivaroxaban (Xarelto)

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S3002

>  <Synonyms> (148)
N/A 

>  <Target> (148)
Factor Xa

>  <Form> (148)
Free Base

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

>  <CAS Number> (148)
366789-02-8

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/07161817382D

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>  <Mol_ID> (149)
890

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C5H10N2O3

>  <MolWeight> (149)
146.1445

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L-Glutamine

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S1749

>  <Synonyms> (149)
N/A

>  <Target> (149)
Others

>  <Form> (149)
Free Base

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

>  <CAS Number> (149)
56-85-9

$$$$
Phenformin hydrochloride.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (150)
905

>  <Formula> (150)
C10H16ClN5

>  <MolWeight> (150)
241.72054

>  <Item Name> (150)
Phenformin hydrochloride 

>  <Catalog Number> (150)
S2542

>  <Synonyms> (150)
N/A

>  <Target> (150)
AMPK

>  <Form> (150)
Hydrochloride 

>  <URL> (150)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

>  <CAS Number> (150)
834-28-6

$$$$
MG132.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (151)
910

>  <Formula> (151)
C26H41N3O5

>  <MolWeight> (151)
475.62084

>  <Item Name> (151)
MG-132

>  <Catalog Number> (151)
S2619

>  <Synonyms> (151)
N/A 

>  <Target> (151)
Proteasome

>  <Form> (151)
Free Base

>  <URL> (151)
http://www.selleckchem.com/products/MG132.html

>  <CAS Number> (151)
133407-82-6 

$$$$
Niacin(acid).cdx
csChFnd80/07161817382D

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>  <Mol_ID> (152)
918

>  <Formula> (152)
C6H5NO2

>  <MolWeight> (152)
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>  <Item Name> (152)
Niacin (Nicotinic acid)

>  <Catalog Number> (152)
S1744 

>  <Synonyms> (152)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (152)
Vitamin

>  <Form> (152)
Free Base

>  <URL> (152)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

>  <CAS Number> (152)
59-67-6

$$$$
GSK256066.cdx
csChFnd80/07161817382D

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HSP

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908112-43-6

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untitled.cdx
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603139-19-1

$$$$
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RAAS

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1196109-52-0

$$$$
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>  <Target> (162)
HSP

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http://www.selleckchem.com/products/pf-04929113.html

>  <CAS Number> (162)
908115-27-5

$$$$
Ciprofibrate.cdx
csChFnd80/07161817382D

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PPAR

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>  <CAS Number> (163)
52214-84-3

$$$$
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>  <Target> (164)
HSP

>  <Form> (164)
Free Base

>  <URL> (164)
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>  <CAS Number> (164)
30562-34-6

$$$$
A769662.cdx
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AMPK

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Free Base

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http://www.selleckchem.com/products/a-769662.html

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844499-71-4

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/07161817382D

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SYN117

>  <Target> (166)
Hydroxylase

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Hydrochloride

>  <URL> (166)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

>  <CAS Number> (166)
170151-24-3

$$$$
Linagliptin.cdx
csChFnd80/07161817382D

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>  <Synonyms> (167)
N/A 

>  <Target> (167)
DPP-4

>  <Form> (167)
Free Base

>  <URL> (167)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

>  <CAS Number> (167)
668270-12-0

$$$$
Aspartame.cdx
csChFnd80/07161817382D

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>  <Target> (168)
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Free Base

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

>  <CAS Number> (168)
22839-47-0

$$$$
Epalrestat.cdx
csChFnd80/07161817382D

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>  <Target> (169)
Others

>  <Form> (169)
Free Base

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

>  <CAS Number> (169)
82159-09-9

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (170)
1070

>  <Formula> (170)
C18H28N2O7

>  <MolWeight> (170)
384.42412

>  <Item Name> (170)
Enalaprilat dihydrate

>  <Catalog Number> (170)
S1657

>  <Synonyms> (170)
N/A

>  <Target> (170)
RAAS

>  <Form> (170)
Dihydrate

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

>  <CAS Number> (170)
84680-54-6 

$$$$
Acemetacin.cdx
csChFnd80/07161817382D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (171)
1072

>  <Formula> (171)
C21H18ClNO6

>  <MolWeight> (171)
415.82372

>  <Item Name> (171)
Acemetacin (Emflex)

>  <Catalog Number> (171)
S2602

>  <Synonyms> (171)
N/A 

>  <Target> (171)
COX

>  <Form> (171)
Free Base

>  <URL> (171)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (171)
53164-05-9

$$$$
Lonidamine.cdx
csChFnd80/07161817382D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (172)
1080

>  <Formula> (172)
C15H10Cl2N2O2

>  <MolWeight> (172)
321.1581

>  <Item Name> (172)
Lonidamine

>  <Catalog Number> (172)
S2610

>  <Synonyms> (172)
N/A

>  <Target> (172)
Others

>  <Form> (172)
Free Base

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

>  <CAS Number> (172)
50264-69-2

$$$$
Miglitol.cdx
csChFnd80/07161817382D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (173)
1082

>  <Formula> (173)
C8H17NO5

>  <MolWeight> (173)
207.22428

>  <Item Name> (173)
Miglitol (Glyset)

>  <Catalog Number> (173)
S2589

>  <Synonyms> (173)
N/A 

>  <Target> (173)
Others

>  <Form> (173)
Free Base

>  <URL> (173)
http://www.selleckchem.com/products/miglitol-glyset.html

>  <CAS Number> (173)
72432-03-2

$$$$
NADIDE.cdx
csChFnd80/07161817382D

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53-84-9

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Pioglitazone.cdx
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PPAR

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Free Base

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http://www.selleckchem.com/products/pioglitazone-actos.html

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111025-46-8

$$$$
Tolvaptan.cdx
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Samsca 

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Estrogen/progestogen Receptor

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150683-30-0

$$$$
Genipin.cdx
csChFnd80/07161817382D

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

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6902-77-8

$$$$
Gliclazide.cdx
csChFnd80/07161817382D

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Potassium Channel

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21187-98-4

$$$$
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M  END
>  <Mol_ID> (179)
1100

>  <Formula> (179)
C25H31ClN2O5

>  <MolWeight> (179)
474.97704

>  <Item Name> (179)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (179)
S2581

>  <Synonyms> (179)
N/A 

>  <Target> (179)
RAAS

>  <Form> (179)
Hydrochloride

>  <URL> (179)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (179)
82586-55-8

$$$$
Captopril.cdx
csChFnd80/07161817382D

 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
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    2.5380    5.2513    0.0000 O   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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (180)
1104

>  <Formula> (180)
C9H15NO3S

>  <MolWeight> (180)
217.2853

>  <Item Name> (180)
Captopril (Capoten)

>  <Catalog Number> (180)
S2051

>  <Synonyms> (180)
N/A 

>  <Target> (180)
RAAS

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (180)
62571-86-2

$$$$
Etidronate.cdx
csChFnd80/07161817382D

 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
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (181)
1110

>  <Formula> (181)
C2H8O7P2

>  <MolWeight> (181)
206.028242

>  <Item Name> (181)
Etidronate (Didronel)

>  <Catalog Number> (181)
S1857

>  <Synonyms> (181)
N/A 

>  <Target> (181)
phosphatase

>  <Form> (181)
Free Base

>  <URL> (181)
http://www.selleckchem.com/products/etidronate-didronel.html

>  <CAS Number> (181)
2809-21-4

$$$$
Gimeracil.cdx
csChFnd80/07161817382D

  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
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M  END
>  <Mol_ID> (182)
1111

>  <Formula> (182)
C5H4ClNO2

>  <MolWeight> (182)
145.54376

>  <Item Name> (182)
Gimeracil

>  <Catalog Number> (182)
S2055

>  <Synonyms> (182)
N/A

>  <Target> (182)
Dehydrogenase

>  <Form> (182)
Free Base

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

>  <CAS Number> (182)
103766-25-2

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/07161817382D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
1119

>  <Formula> (183)
C19H21ClN2O3S

>  <MolWeight> (183)
392.89964

>  <Item Name> (183)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (183)
S2046

>  <Synonyms> (183)
N/A 

>  <Target> (183)
P450 (e.g. CYP17)

>  <Form> (183)
Hydrochloride

>  <URL> (183)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (183)
112529-15-4

$$$$
Anacetrapib.cdx
csChFnd80/07161817382D

 44 47  0  0  0  0  0  0  0  0999 V2000
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CETP

>  <Form> (192)
Free Base

>  <URL> (192)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

>  <CAS Number> (192)
262352-17-0

$$$$
Rimonabant.cdx
csChFnd80/07161817382D

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1190

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>  <MolWeight> (193)
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>  <Item Name> (193)
Rimonabant (SR141716)

>  <Catalog Number> (193)
S3021 

>  <Synonyms> (193)
N/A 

>  <Target> (193)
Cannabinoid Receptor 

>  <Form> (193)
Free Base

>  <URL> (193)
http://www.selleckchem.com/products/rimonabant-sr141716.html

>  <CAS Number> (193)
168273-06-1

$$$$
PMSF.cdx
csChFnd80/07161817382D

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C7H7FO2S

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PMSF (Phenylmethylsulfonyl Fluoride)

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S3025 

>  <Synonyms> (194)
N/A 

>  <Target> (194)
Serine Protease,Cysteine Protease

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

>  <CAS Number> (194)
329-98-6

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (195)
1204

>  <Formula> (195)
C26H32N2O

>  <MolWeight> (195)
388.54508

>  <Item Name> (195)
Galeterone (TOK-001)

>  <Catalog Number> (195)
S2803

>  <Synonyms> (195)
VN124-1 

>  <Target> (195)
Androgen Receptor, P450

>  <Form> (195)
Free Base

>  <URL> (195)
http://www.selleckchem.com/products/galeterone-tok-001.html

>  <CAS Number> (195)
851983-85-2

$$$$
vildagliptin.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (196)
1217

>  <Formula> (196)
C17H25N3O2

>  <MolWeight> (196)
303.3993

>  <Item Name> (196)
Vildagliptin (LAF-237)

>  <Catalog Number> (196)
S3033

>  <Synonyms> (196)
Galvus 

>  <Target> (196)
DPP-4

>  <Form> (196)
Free Base

>  <URL> (196)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (196)
274901-16-5

$$$$
Pravastatin sodium.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (197)
1220

>  <Formula> (197)
C23H35NaO7

>  <MolWeight> (197)
446.50957

>  <Item Name> (197)
Pravastatin sodium

>  <Catalog Number> (197)
S3036

>  <Synonyms> (197)
Selektine 

>  <Target> (197)
HMG-CoA Reductase

>  <Form> (197)
Free Base

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

>  <CAS Number> (197)
81131-70-6

$$$$
JNJ1661010.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (198)
1224

>  <Formula> (198)
C19H19N5OS

>  <MolWeight> (198)
365.45206

>  <Item Name> (198)
JNJ 1661010

>  <Catalog Number> (198)
S2828

>  <Synonyms> (198)
N/A 

>  <Target> (198)
FAAH

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/jnj-1661010.html

>  <CAS Number> (198)
681136-29-8

$$$$
Finasteride.cdx
csChFnd80/07161817382D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (199)
1231

>  <Formula> (199)
C23H36N2O2

>  <MolWeight> (199)
372.54414

>  <Item Name> (199)
Finasteride

>  <Catalog Number> (199)
S1197

>  <Synonyms> (199)
N/A 

>  <Target> (199)
5-alpha Reductase

>  <Form> (199)
Free Base

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

>  <CAS Number> (199)
98319-26-7

$$$$
Leucovorin Calcium.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (200)
1235

>  <Formula> (200)
C20H31CaN7O12

>  <MolWeight> (200)
601.57784

>  <Item Name> (200)
Leucovorin Calcium Pentahydrate

>  <Catalog Number> (200)
S1236

>  <Synonyms> (200)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (200)
Others

>  <Form> (200)
Hydrate

>  <URL> (200)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

>  <CAS Number> (200)
6035-45-6

$$$$
Acarbose.cdx
csChFnd80/07161817382D

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   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
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  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
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 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
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 38 39  1  0  0  0  0
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 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (201)
1237

>  <Formula> (201)
C25H43NO18

>  <MolWeight> (201)
645.60482

>  <Item Name> (201)
Acarbose

>  <Catalog Number> (201)
S1271

>  <Synonyms> (201)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (201)
Others

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/Acarbose.html

>  <CAS Number> (201)
56180-94-0

$$$$
Tioxolone.cdx
csChFnd80/07161817382D

 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
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  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> (202)
1240

>  <Formula> (202)
C7H4O3S

>  <MolWeight> (202)
168.16986

>  <Item Name> (202)
Tioxolone

>  <Catalog Number> (202)
S2603

>  <Synonyms> (202)
N/A 

>  <Target> (202)
Carbonic Anhydrase

>  <Form> (202)
Free Base

>  <URL> (202)
http://www.selleckchem.com/products/tioxolone.html

>  <CAS Number> (202)
4991-65-5

$$$$
Gliquidone.cdx
csChFnd80/07161817382D

 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
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  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
 11 12  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  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
 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 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> (203)
1255

>  <Formula> (203)
C27H33N3O6S

>  <MolWeight> (203)
527.63242

>  <Item Name> (203)
Gliquidone

>  <Catalog Number> (203)
S3151

>  <Synonyms> (203)
Glurenorm 

>  <Target> (203)
Potassium Channel

>  <Form> (203)
Free Base

>  <URL> (203)
http://www.selleckchem.com/products/gliquidone.html

>  <CAS Number> (203)
33342-05-1

$$$$
Brinzolamide.cdx
csChFnd80/07161817382D

 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
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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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    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> (204)
1262

>  <Formula> (204)
C12H21N3O5S3

>  <MolWeight> (204)
383.50724

>  <Item Name> (204)
Brinzolamide

>  <Catalog Number> (204)
S3178

>  <Synonyms> (204)
Azopt 

>  <Target> (204)
Carbonic Anhydrase

>  <Form> (204)
Free Base

>  <URL> (204)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (204)
138890-62-7

$$$$
Flumequine.cdx
csChFnd80/07161817382D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (205)
1265

>  <Formula> (205)
C14H12FNO3

>  <MolWeight> (205)
261.2483832

>  <Item Name> (205)
Flumequine

>  <Catalog Number> (205)
S3181

>  <Synonyms> (205)
N/A 

>  <Target> (205)
Topoisomerase

>  <Form> (205)
Free Base

>  <URL> (205)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (205)
42835-25-6

$$$$
Moclobemide.cdx
csChFnd80/07161817382D

 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
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    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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M  END
>  <Mol_ID> (206)
1283

>  <Formula> (206)
C13H17ClN2O2

>  <MolWeight> (206)
268.73928

>  <Item Name> (206)
Moclobemide (Ro 111163)

>  <Catalog Number> (206)
S3212

>  <Synonyms> (206)
N/A 

>  <Target> (206)
MAO

>  <Form> (206)
Free Base

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

>  <CAS Number> (206)
71320-77-9

$$$$
Ascorbic acid.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (207)
1286

>  <Formula> (207)
C6H8O6

>  <MolWeight> (207)
176.12412

>  <Item Name> (207)
Vitamin C (Ascorbic acid)

>  <Catalog Number> (207)
S3114

>  <Synonyms> (207)
N/A 

>  <Target> (207)
Vitamin

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

>  <CAS Number> (207)
50-81-7

$$$$
carfilzomib(PR-171).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (208)
1288

>  <Formula> (208)
C40H57N5O7

>  <MolWeight> (208)
719.90988

>  <Item Name> (208)
Carfilzomib (PR-171)

>  <Catalog Number> (208)
S2853

>  <Synonyms> (208)
N/A 

>  <Target> (208)
Proteasome

>  <Form> (208)
Free Base

>  <URL> (208)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (208)
868540-17-4

$$$$
T0070907.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (209)
1306

>  <Formula> (209)
C12H8ClN3O3

>  <MolWeight> (209)
277.66322

>  <Item Name> (209)
T0070907

>  <Catalog Number> (209)
S2871

>  <Synonyms> (209)
N/A

>  <Target> (209)
PPAR

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/t0070907.html

>  <CAS Number> (209)
313516-66-4

$$$$
Inosine.cdx
csChFnd80/07161817382D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (210)
1324

>  <Formula> (210)
C10H12N4O5

>  <MolWeight> (210)
268.22608

>  <Item Name> (210)
Inosine

>  <Catalog Number> (210)
S2442

>  <Synonyms> (210)
N/A

>  <Target> (210)
Others

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/inosine.html

>  <CAS Number> (210)
58-63-9

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (216)
1399

>  <Formula> (216)
C19H16N2O5

>  <MolWeight> (216)
352.34074

>  <Item Name> (216)
IOX2

>  <Catalog Number> (216)
S2919

>  <Synonyms> (216)
N/A

>  <Target> (216)
HIF

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/iox2.html

>  <CAS Number> (216)
931398-72-0

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/07161817382D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (217)
1418

>  <Formula> (217)
C8H8Cl3N3O4S2

>  <MolWeight> (217)
380.65582

>  <Item Name> (217)
Trichlormethiazide (Achletin)

>  <Catalog Number> (217)
S1667

>  <Synonyms> (217)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (217)
Others

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

>  <CAS Number> (217)
133-67-5

$$$$
Linezolid.cdx
csChFnd80/07161817382D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (218)
1427

>  <Formula> (218)
C23H23N7O5

>  <MolWeight> (218)
477.47262

>  <Item Name> (218)
Pralatrexate(Folotyn)

>  <Catalog Number> (218)
S1497

>  <Synonyms> (218)
Folotyn

>  <Target> (218)
DHFR

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (218)
146464-95-1

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/07161817382D

 30 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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M  END
>  <Mol_ID> (219)
1446

>  <Formula> (219)
C24H36O5

>  <MolWeight> (219)
404.53964

>  <Item Name> (219)
Lovastatin (Mevacor)

>  <Catalog Number> (219)
S2061

>  <Synonyms> (219)
N/A

>  <Target> (219)
HMG-CoA Reductase

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (219)
75330-75-5

$$$$
Tiopronin.cdx
csChFnd80/07161817382D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (220)
1447

>  <Formula> (220)
C5H9NO3S

>  <MolWeight> (220)
163.19486

>  <Item Name> (220)
Tiopronin (Thiola)

>  <Catalog Number> (220)
S2062

>  <Synonyms> (220)
N/A

>  <Target> (220)
ROS

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/tiopronin-thiola.html

>  <CAS Number> (220)
1953-02-2

$$$$
Balofloxacin.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (221)
1449

>  <Formula> (221)
C20H24FN3O4

>  <MolWeight> (221)
389.4206632

>  <Item Name> (221)
Balofloxacin

>  <Catalog Number> (221)
S2064

>  <Synonyms> (221)
N/A

>  <Target> (221)
Topoisomerase

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/balofloxacin.html

>  <CAS Number> (221)
127294-70-6

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/07161817382D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (222)
1454

>  <Formula> (222)
C18H20ClN3O3S

>  <MolWeight> (222)
393.8877

>  <Item Name> (222)
Rosiglitazone HCl

>  <Catalog Number> (222)
S2075

>  <Synonyms> (222)
N/A

>  <Target> (222)
PPAR

>  <Form> (222)
HCl

>  <URL> (222)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (222)
302543-62-0

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/07161817382D

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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
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M  END
>  <Mol_ID> (223)
1455

>  <Formula> (223)
C21H31N3O5

>  <MolWeight> (223)
405.48794

>  <Item Name> (223)
Lisinopril (Zestril)

>  <Catalog Number> (223)
S2076

>  <Synonyms> (223)
Prinivil

>  <Target> (223)
RAAS

>  <Form> (223)
Free Base

>  <URL> (223)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (223)
83915-83-7

$$$$
Atorvastatin calcium.cdx
csChFnd80/07161817382D

 83 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (224)
1456

>  <Formula> (224)
C66H68CaF2N4O10

>  <MolWeight> (224)
1155.3417264

>  <Item Name> (224)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (224)
S2077

>  <Synonyms> (224)
N/A

>  <Target> (224)
HMG-CoA Reductase

>  <Form> (224)
Calcium 

>  <URL> (224)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (224)
134523-03-8

$$$$
Moexipril hydrochloride.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (225)
1458

>  <Formula> (225)
C27H35ClN2O7

>  <MolWeight> (225)
535.029

>  <Item Name> (225)
Moexipril HCl

>  <Catalog Number> (225)
S2079

>  <Synonyms> (225)
N/A

>  <Target> (225)
RAAS

>  <Form> (225)
Hydrochloride

>  <URL> (225)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (225)
82586-52-5

$$$$
Cilazapril monohydrate.cdx
csChFnd80/07161817382D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    5.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    5.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (226)
1460

>  <Formula> (226)
C22H33N3O6

>  <MolWeight> (226)
435.51392

>  <Item Name> (226)
Cilazapril monohydrate (Inhibace)

>  <Catalog Number> (226)
S2081

>  <Synonyms> (226)
N/A

>  <Target> (226)
RAAS

>  <Form> (226)
Monohydrate

>  <URL> (226)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (226)
92077-78-6

$$$$
Fosinopril sodium.cdx
csChFnd80/07161817382D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (227)
1465

>  <Formula> (227)
C30H45NNaO7P

>  <MolWeight> (227)
585.644331

>  <Item Name> (227)
Fosinopril sodium (Monopril)

>  <Catalog Number> (227)
S2095

>  <Synonyms> (227)
N/A

>  <Target> (227)
RAAS

>  <Form> (227)
Sodium Salt

>  <URL> (227)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (227)
88889-14-9

$$$$
Bexarotene.cdx
csChFnd80/07161817382D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (228)
1467

>  <Formula> (228)
C24H28O2

>  <MolWeight> (228)
348.47792

>  <Item Name> (228)
Bexarotene

>  <Catalog Number> (228)
S2098

>  <Synonyms> (228)
N/A

>  <Target> (228)
Retinoid Receptor

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/bexarotene.html

>  <CAS Number> (228)
153559-49-0

$$$$
Temocapril hydrochloride.cdx
csChFnd80/07161817382D

 33 34  0  0  0  0  0  0  0  0999 V2000
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 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (229)
1468

>  <Formula> (229)
C23H29ClN2O5S2

>  <MolWeight> (229)
513.06976

>  <Item Name> (229)
Temocapril HCl

>  <Catalog Number> (229)
S2099

>  <Synonyms> (229)
N/A

>  <Target> (229)
RAAS

>  <Form> (229)
Hydrochloride

>  <URL> (229)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (229)
110221-44-8

$$$$
Gabexate mesylate.cdx
csChFnd80/07161817382D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
1470

>  <Formula> (230)
C17H27N3O7S

>  <MolWeight> (230)
417.47718

>  <Item Name> (230)
Gabexate mesylate

>  <Catalog Number> (230)
S2101

>  <Synonyms> (230)
N/A

>  <Target> (230)
Proteasome

>  <Form> (230)
Mesylate

>  <URL> (230)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (230)
56974-61-9

$$$$
Rasagiline mesylate.cdx
csChFnd80/07161817382D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (231)
1471

>  <Formula> (231)
C13H17NO3S

>  <MolWeight> (231)
267.34398

>  <Item Name> (231)
Rasagiline mesylate

>  <Catalog Number> (231)
S2102

>  <Synonyms> (231)
N/A

>  <Target> (231)
MAO

>  <Form> (231)
Mesylate

>  <URL> (231)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (231)
161735-79-1

$$$$
Vinpocetine.cdx
csChFnd80/07161817382D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (232)
1474

>  <Formula> (232)
C22H26N2O2

>  <MolWeight> (232)
350.45404

>  <Item Name> (232)
Vinpocetine (Cavinton)

>  <Catalog Number> (232)
S2110

>  <Synonyms> (232)
N/A

>  <Target> (232)
Sodium Channel

>  <Form> (232)
Free Base

>  <URL> (232)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (232)
42971-09-5

$$$$
LORELCO (probucol).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (233)
1478

>  <Formula> (233)
C31H48O2S2

>  <MolWeight> (233)
516.84162

>  <Item Name> (233)
Probucol

>  <Catalog Number> (233)
S2119

>  <Synonyms> (233)
N/A

>  <Target> (233)
Others

>  <Form> (233)
Free Base

>  <URL> (233)
http://www.selleckchem.com/products/probucol.html

>  <CAS Number> (233)
23288-49-5

$$$$
Dichlorphenamide.cdx
csChFnd80/07161817382D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (234)
1482

>  <Formula> (234)
C6H6Cl2N2O4S2

>  <MolWeight> (234)
305.15884

>  <Item Name> (234)
Dichlorphenamide (Diclofenamide)

>  <Catalog Number> (234)
S2177

>  <Synonyms> (234)
Diclofenamide

>  <Target> (234)
Others

>  <Form> (234)
Free Base

>  <URL> (234)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

>  <CAS Number> (234)
120-97-8

$$$$
Roxithromycin.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (235)
1487

>  <Formula> (235)
C41H76N2O15

>  <MolWeight> (235)
837.04654

>  <Item Name> (235)
Roxithromycin (Roxl-150)

>  <Catalog Number> (235)
S2506

>  <Synonyms> (235)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (235)
Antifection

>  <Form> (235)
Free Base

>  <URL> (235)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

>  <CAS Number> (235)
80214-83-1

$$$$
Clevudine.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (236)
1496

>  <Formula> (236)
C10H13FN2O5

>  <MolWeight> (236)
260.2190232

>  <Item Name> (236)
Clevudine (Levovir)

>  <Catalog Number> (236)
S3001

>  <Synonyms> (236)
N/A

>  <Target> (236)
Others

>  <Form> (236)
Free Base

>  <URL> (236)
http://www.selleckchem.com/products/clevudine-levovir.html

>  <CAS Number> (236)
163252-36-6

$$$$
Niflumic acid.cdx
csChFnd80/07161817382D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (237)
1502

>  <Formula> (237)
C13H9F3N2O2

>  <MolWeight> (237)
282.2179696

>  <Item Name> (237)
Niflumic acid

>  <Catalog Number> (237)
S3018

>  <Synonyms> (237)
N/A

>  <Target> (237)
GABA Receptor

>  <Form> (237)
Free Base

>  <URL> (237)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (237)
4394-00-7

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/07161817382D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (238)
1505

>  <Formula> (238)
C25H35N3O6S

>  <MolWeight> (238)
505.6269

>  <Item Name> (238)
Amprenavir (Agenerase)

>  <Catalog Number> (238)
S1639

>  <Synonyms> (238)
Agenerase

>  <Target> (238)
HIV Protease

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (238)
161814-49-9

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/07161817382D

 46 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (239)
1506

>  <Formula> (239)
C29H43N3O8S

>  <MolWeight> (239)
593.73202

>  <Item Name> (239)
Darunavir Ethanolate (Prezista)

>  <Catalog Number> (239)
S1620

>  <Synonyms> (239)
Prezista, TMC114

>  <Target> (239)
HIV Protease

>  <Form> (239)
Ethanolate

>  <URL> (239)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (239)
635728-49-3

$$$$
LY 2484595.cdx
csChFnd80/07161817382D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (240)
1514

>  <Formula> (240)
C31H36F6N6O2

>  <MolWeight> (240)
638.6469592

>  <Item Name> (240)
Evacetrapib (LY2484595)

>  <Catalog Number> (240)
S2925

>  <Synonyms> (240)
N/A

>  <Target> (240)
CETP

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

>  <CAS Number> (240)
1186486-62-3

$$$$

csChFnd80/07161817382D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (241)
1525

>  <Formula> (241)
C22H23ClKN6O

>  <MolWeight> (241)
462.00892

>  <Item Name> (241)
Losartan potassium

>  <Catalog Number> (241)
S1359

>  <Synonyms> (241)
Cozaar

>  <Target> (241)
RAAS

>  <Form> (241)
Potassium salt

>  <URL> (241)
http://www.selleckchem.com/products/losartan-potassium.html

>  <CAS Number> (241)
124750-99-8

$$$$
aicar.cdx
csChFnd80/07161817382D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (242)
1534

>  <Formula> (242)
C9H14N4O5

>  <MolWeight> (242)
258.23126

>  <Item Name> (242)
AICAR (Acadesine)

>  <Catalog Number> (242)
S1802

>  <Synonyms> (242)
AICAR, AICA-riboside

>  <Target> (242)
AMPK

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (242)
2627-69-2

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/07161817382D

 54 58  0  0  0  0  0  0  0  0999 V2000
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Free Base

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1004316-88-4

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N/A

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Cannabinoid Receptor

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Hydrochloride

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http://www.selleckchem.com/products/cp-945598-hcl.html

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686347-12-6

$$$$
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PPAR

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317318-84-6

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P450

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1390637-82-7

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S2224

>  <Synonyms> (247)
UK-383367

>  <Target> (247)
Procollagen C Proteinase

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/uk-383367.html

>  <CAS Number> (247)
348622-88-8

$$$$
Lithocholic acid.cdx
csChFnd80/07161817382D

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>  <Formula> (248)
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>  <Item Name> (248)
Lithocholic acid

>  <Catalog Number> (248)
S4003

>  <Synonyms> (248)
N/A

>  <Target> (248)
FXR

>  <Form> (248)
Free Base

>  <URL> (248)
http://www.selleckchem.com/products/lithocholic-acid.html

>  <CAS Number> (248)
434-13-9

$$$$
Allylthiourea.cdx
csChFnd80/07161817382D

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C4H8N2S

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N/A

>  <Target> (249)
Others

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/allylthiourea.html

>  <CAS Number> (249)
109-57-9

$$$$
Avanafil.cdx
csChFnd80/07161817382D

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C23H26ClN7O3

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PDE

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Free Base

>  <URL> (250)
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>  <CAS Number> (250)
330784-47-9

$$$$
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csChFnd80/07161817382D

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TRPV

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>  <CAS Number> (251)
57-66-9

$$$$
sennoside A.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (252)
1578

>  <Formula> (252)
C42H38O20

>  <MolWeight> (252)
862.73912

>  <Item Name> (252)
Sennoside A

>  <Catalog Number> (252)
S4033

>  <Synonyms> (252)
N/A

>  <Target> (252)
Others

>  <Form> (252)
Free Base

>  <URL> (252)
http://www.selleckchem.com/products/sennoside-a.html

>  <CAS Number> (252)
81-27-6

$$$$
Sodium picosulfate.cdx
csChFnd80/07161817382D

 31 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (253)
1580

>  <Formula> (253)
C18H13NNa2O8S2

>  <MolWeight> (253)
481.40726

>  <Item Name> (253)
Sodium Picosulfate

>  <Catalog Number> (253)
S4020

>  <Synonyms> (253)
Sodium Picosulphate

>  <Target> (253)
Others

>  <Form> (253)
Sodium Salt

>  <URL> (253)
http://www.selleckchem.com/products/sodium-picosulfate.html

>  <CAS Number> (253)
10040-45-6

$$$$
Tolcapone.cdx
csChFnd80/07161817382D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (254)
1581

>  <Formula> (254)
C14H11NO5

>  <MolWeight> (254)
273.24084

>  <Item Name> (254)
Tolcapone

>  <Catalog Number> (254)
S4021

>  <Synonyms> (254)
N/A

>  <Target> (254)
Transferase

>  <Form> (254)
Free Base

>  <URL> (254)
http://www.selleckchem.com/products/tolcapone.html

>  <CAS Number> (254)
134308-13-7

$$$$
methazolamide.cdx
csChFnd80/07161817382D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (255)
1584

>  <Formula> (255)
C5H8N4O3S2

>  <MolWeight> (255)
236.27202

>  <Item Name> (255)
Methazolamide

>  <Catalog Number> (255)
S4039

>  <Synonyms> (255)
N/A

>  <Target> (255)
Carbonic Anhydrase

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/methazolamide.html

>  <CAS Number> (255)
554-57-4

$$$$
JZL184.cdx
csChFnd80/07161817382D

 38 43  0  0  0  0  0  0  0  0999 V2000
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608141-41-9

$$$$
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$$$$
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864070-44-0

$$$$
Vitamin D2.cdx
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M  END
>  <Mol_ID> (260)
1615

>  <Formula> (260)
C28H44O

>  <MolWeight> (260)
396.64836

>  <Item Name> (260)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (260)
S4035

>  <Synonyms> (260)
N/A

>  <Target> (260)
DNA/RNA Synthesis

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

>  <CAS Number> (260)
50-14-6

$$$$
WY 14643.cdx
csChFnd80/07161817382D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (261)
1626

>  <Formula> (261)
C14H14ClN3O2S

>  <MolWeight> (261)
323.79786

>  <Item Name> (261)
WY 14643 (Pirinixic Acid)

>  <Catalog Number> (261)
S8029

>  <Synonyms> (261)
N/A

>  <Target> (261)
PPAR

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

>  <CAS Number> (261)
50892-23-4

$$$$
Bisacodyl.cdx
csChFnd80/07161817382D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (262)
1630

>  <Formula> (262)
C22H19NO4

>  <MolWeight> (262)
361.39056

>  <Item Name> (262)
Bisacodyl

>  <Catalog Number> (262)
S4047

>  <Synonyms> (262)
N/A

>  <Target> (262)
Others

>  <Form> (262)
Free Base

>  <URL> (262)
http://www.selleckchem.com/products/bisacodyl.html

>  <CAS Number> (262)
30652-11-0

$$$$
Carbimazole.cdx
csChFnd80/07161817382D

 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
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M  END
>  <Mol_ID> (263)
1631

>  <Formula> (263)
C7H10N2O2S

>  <MolWeight> (263)
186.2315

>  <Item Name> (263)
Carbimazole

>  <Catalog Number> (263)
S4048

>  <Synonyms> (263)
N/A

>  <Target> (263)
Others

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/carbimazole.html

>  <CAS Number> (263)
22232-54-8

$$$$
Sodium nitrite.cdx
csChFnd80/07161817382D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (264)
1640

>  <Formula> (264)
NNaO2

>  <MolWeight> (264)
68.99527

>  <Item Name> (264)
Sodium Nitrite

>  <Catalog Number> (264)
S4074

>  <Synonyms> (264)
N/A

>  <Target> (264)
Others

>  <Form> (264)
Sodium Salt

>  <URL> (264)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (264)
7632-00-0

$$$$
Mildronate.cdx
csChFnd80/07161817382D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (265)
1661

>  <Formula> (265)
C6H15N2O2+

>  <MolWeight> (265)
147.1955

>  <Item Name> (265)
Mildronate

>  <Catalog Number> (265)
S4130

>  <Synonyms> (265)
N/A

>  <Target> (265)
Hydroxylase

>  <Form> (265)
Free Base

>  <URL> (265)
https://www.selleckchem.com/products/mildronate.html

>  <CAS Number> (265)
76144-81-5

$$$$
GSK3787.cdx
csChFnd80/07161817382D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (266)
1676

>  <Formula> (266)
C15H12ClF3N2O3S

>  <MolWeight> (266)
392.7805896

>  <Item Name> (266)
GSK3787

>  <Catalog Number> (266)
S8025

>  <Synonyms> (266)
N/A

>  <Target> (266)
PPAR

>  <Form> (266)
Free Base

>  <URL> (266)
https://www.selleckchem.com/products/gsk3787.html

>  <CAS Number> (266)
188591-46-0

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/07161817382D

 28 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (267)
1690

>  <Formula> (267)
C20H28N4O4

>  <MolWeight> (267)
388.46072

>  <Item Name> (267)
Ilomastat (GM6001, Galardin)

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S7157

>  <Synonyms> (267)
N/A

>  <Target> (267)
MMP

>  <Form> (267)
Free Base

>  <URL> (267)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (267)
142880-36-2

$$$$
XL888.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (268)
1692

>  <Formula> (268)
C29H37N5O3

>  <MolWeight> (268)
503.63578

>  <Item Name> (268)
XL888

>  <Catalog Number> (268)
S7122

>  <Synonyms> (268)
N/A

>  <Target> (268)
HSP (e.g. HSP90)

>  <Form> (268)
Free Base

>  <URL> (268)
https://www.selleckchem.com/products/xl888.html

>  <CAS Number> (268)
1149705-71-4

$$$$
Amprolium HCl.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (269)
1699

>  <Formula> (269)
C14H20Cl2N4

>  <MolWeight> (269)
315.2414

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Amprolium HCl

>  <Catalog Number> (269)
S4144

>  <Synonyms> (269)
N/A

>  <Target> (269)
Vitamin

>  <Form> (269)
Hydrochloride

>  <URL> (269)
http://www.selleckchem.com/products/amprolium-hcl.html

>  <CAS Number> (269)
137-88-2

$$$$
ONX-0914 (PR-957).cdx
csChFnd80/07161817382D

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>  <Mol_ID> (270)
1708

>  <Formula> (270)
C31H40N4O7

>  <MolWeight> (270)
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>  <Item Name> (270)
ONX-0914 (PR-957)

>  <Catalog Number> (270)
S7172

>  <Synonyms> (270)
N/A

>  <Target> (270)
Proteasome

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/onx-0914-pr-957.html

>  <CAS Number> (270)
960374-59-8

$$$$
Chlorpropamide.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (271)
1721

>  <Formula> (271)
C10H13ClN2O3S

>  <MolWeight> (271)
276.73982

>  <Item Name> (271)
Chlorpropamide

>  <Catalog Number> (271)
S4166

>  <Synonyms> (271)
N/A

>  <Target> (271)
Others

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/chlorpropamide.html

>  <CAS Number> (271)
94-20-2

$$$$
Chlorzoxazone.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (272)
1724

>  <Formula> (272)
C7H4ClNO2

>  <MolWeight> (272)
169.56516

>  <Item Name> (272)
Chlorzoxazone

>  <Catalog Number> (272)
S4155

>  <Synonyms> (272)
N/A

>  <Target> (272)
P450 (e.g. CYP17)

>  <Form> (272)
Free Base

>  <URL> (272)
http://www.selleckchem.com/products/chlorzoxazone.html

>  <CAS Number> (272)
95-25-0

$$$$
Clofazimine.cdx
csChFnd80/07161817382D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (273)
1729

>  <Formula> (273)
C27H22Cl2N4

>  <MolWeight> (273)
473.39638

>  <Item Name> (273)
Clofazimine

>  <Catalog Number> (273)
S4107

>  <Synonyms> (273)
N/A

>  <Target> (273)
Phospholipase (e.g. PLA)

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/clofazimine.html

>  <CAS Number> (273)
2030-63-9

$$$$
Dexlansoprazole.cdx
csChFnd80/07161817382D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
1736

>  <Formula> (274)
C16H14F3N3O2S

>  <MolWeight> (274)
369.3614696

>  <Item Name> (274)
Dexlansoprazole

>  <Catalog Number> (274)
S4099

>  <Synonyms> (274)
N/A

>  <Target> (274)
Proton Pump

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/dexlansoprazole.html

>  <CAS Number> (274)
138530-94-6

$$$$
Doxofylline.cdx
csChFnd80/07161817382D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (275)
1737

>  <Formula> (275)
C11H14N4O4

>  <MolWeight> (275)
266.25326

>  <Item Name> (275)
Doxofylline

>  <Catalog Number> (275)
S4164

>  <Synonyms> (275)
N/A

>  <Target> (275)
PDE

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/doxofylline.html

>  <CAS Number> (275)
69975-86-6

$$$$
isovaleramide.cdx
csChFnd80/07161817382D

  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
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M  END
>  <Mol_ID> (276)
1742

>  <Formula> (276)
C5H11NO

>  <MolWeight> (276)
101.14694

>  <Item Name> (276)
Isovaleramide

>  <Catalog Number> (276)
S4116

>  <Synonyms> (276)
N/A

>  <Target> (276)
Dehydrogenase

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/isovaleramide.html

>  <CAS Number> (276)
541-46-8

$$$$
AGI5198.cdx
csChFnd80/07161817382D

 34 37  0  0  0  0  0  0  0  0999 V2000
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C27H31FN4O2

>  <MolWeight> (277)
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AGI-5198

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S7185

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IDH-C35

>  <Target> (277)
Dehydrogenase

>  <Form> (277)
Free Base

>  <URL> (277)
http://www.selleckchem.com/products/agi-5198.html

>  <CAS Number> (277)
1355326-35-0

$$$$
D-Phenylalanine.cdx
csChFnd80/07161817382D

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1783

>  <Formula> (278)
C9H11NO2

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D-Phenylalanine

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S4153

>  <Synonyms> (278)
N/A

>  <Target> (278)
Others

>  <Form> (278)
Free Base

>  <URL> (278)
http://www.selleckchem.com/products/d-phenylalanine.html

>  <CAS Number> (278)
673-06-3

$$$$
NLG-919.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (279)
1789

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C18H22N2O

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NLG919

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S7111

>  <Synonyms> (279)
N/A

>  <Target> (279)
IDO

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/nlg919.html

>  <CAS Number> (279)
1402836-58-1

$$$$
teriflunomide.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (280)
1796

>  <Formula> (280)
C12H9F3N2O2

>  <MolWeight> (280)
270.2072696

>  <Item Name> (280)
Teriflunomide

>  <Catalog Number> (280)
S4169

>  <Synonyms> (280)
N/A

>  <Target> (280)
Dehydrogenase,Immunology & Inflammation

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/teriflunomide.html

>  <CAS Number> (280)
108605-62-5

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (281)
1812

>  <Formula> (281)
C15H21ClN2O2

>  <MolWeight> (281)
296.79244

>  <Item Name> (281)
Fenspiride HCl 
Fenspiride HCl

>  <Catalog Number> (281)
S4090

>  <Synonyms> (281)
N/A

>  <Target> (281)
Phospholipase (e.g. PLA)

>  <Form> (281)
Hydrochloride

>  <URL> (281)
http://www.selleckchem.com/products/Fenspiride-hcl.html

>  <CAS Number> (281)
5053-08-7, 5053-06-5(free base)

$$$$
halobetasol propionate .cdx
csChFnd80/07161817382D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (282)
1816

>  <Formula> (282)
C25H31ClF2O5

>  <MolWeight> (282)
484.9604464

>  <Item Name> (282)
Halobetasol Propionate

>  <Catalog Number> (282)
S4089

>  <Synonyms> (282)
N/A

>  <Target> (282)
Phospholipase (e.g. PLA)

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/halobetasol-propionate.html

>  <CAS Number> (282)
66852-54-8

$$$$
E-64.cdx
csChFnd80/07161817382D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  1  0  0  0
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M  END
>  <Mol_ID> (283)
1825

>  <Formula> (283)
C15H27N5O5

>  <MolWeight> (283)
357.40538

>  <Item Name> (283)
E-64

>  <Catalog Number> (283)
S7379

>  <Synonyms> (283)
N/A

>  <Target> (283)
Cysteine Protease

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (283)
66701-25-5

$$$$
Vitamin A palmitate.cdx
csChFnd80/07161817382D

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  2  3  1  0  0  0  0
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 16 21  1  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (284)
1838

>  <Formula> (284)
C36H60O2

>  <MolWeight> (284)
524.8604

>  <Item Name> (284)
Vitamin A Palmitate

>  <Catalog Number> (284)
S4126

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

>  <CAS Number> (284)
79-81-2 

$$$$
Voglibose.cdx
csChFnd80/07161817382D

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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (285)
1839

>  <Formula> (285)
C10H21NO7

>  <MolWeight> (285)
267.27624

>  <Item Name> (285)
Voglibose

>  <Catalog Number> (285)
S4101

>  <Synonyms> (285)
N/A

>  <Target> (285)
Others

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/voglibose.html

>  <CAS Number> (285)
83480-29-9

$$$$
Benzbromarone .cdx
csChFnd80/07161817382D

 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
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M  END
>  <Mol_ID> (286)
1843

>  <Formula> (286)
C17H12Br2O3

>  <MolWeight> (286)
424.08338

>  <Item Name> (286)
Benzbromarone

>  <Catalog Number> (286)
S4221

>  <Synonyms> (286)
N/A

>  <Target> (286)
P450 (e.g. CYP17)

>  <Form> (286)
Free Base

>  <URL> (286)
http://www.selleckchem.com/products/benzbromarone.html

>  <CAS Number> (286)
3562-84-3

$$$$
Bezafibrate .cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (287)
1848

>  <Formula> (287)
C19H20ClNO4

>  <MolWeight> (287)
361.8194

>  <Item Name> (287)
Bezafibrate

>  <Catalog Number> (287)
S4159

>  <Synonyms> (287)
N/A

>  <Target> (287)
PPAR

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/bezafibrate.html

>  <CAS Number> (287)
41859-67-0

$$$$
Clofibric acid.cdx
csChFnd80/07161817382D

 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
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    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (288)
1851

>  <Formula> (288)
C10H11ClO3

>  <MolWeight> (288)
214.64554

>  <Item Name> (288)
Clofibric acid

>  <Catalog Number> (288)
S4207

>  <Synonyms> (288)
N/A

>  <Target> (288)
PPAR

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/clofibric-acid.html

>  <CAS Number> (288)
882-09-7

$$$$
Cysteamine HCl.cdx
csChFnd80/07161817382D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   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
    8.5143    0.6732    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
M  END
>  <Mol_ID> (289)
1852

>  <Formula> (289)
C2H8ClNS

>  <MolWeight> (289)
113.60962

>  <Item Name> (289)
Cysteamine HCl

>  <Catalog Number> (289)
S4206

>  <Synonyms> (289)
N/A

>  <Target> (289)
Others

>  <Form> (289)
Hydrochloride

>  <URL> (289)
http://www.selleckchem.com/products/cysteamine-hcl.html

>  <CAS Number> (289)
156-57-0

$$$$
mevastatin.cdx
csChFnd80/07161817382D

 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
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   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
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 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (290)
1859

>  <Formula> (290)
C23H34O5

>  <MolWeight> (290)
390.51306

>  <Item Name> (290)
Mevastatin

>  <Catalog Number> (290)
S4223

>  <Synonyms> (290)
N/A

>  <Target> (290)
HMG-CoA Reductase

>  <Form> (290)
Free Base

>  <URL> (290)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (290)
73573-88-3

$$$$
S4246.cdx
csChFnd80/07161817382D

 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
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  1  2  2  0  0  0  0
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  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (291)
1879

>  <Formula> (291)
C9H12ClNR

>  <MolWeight> (291)
169.65128

>  <Item Name> (291)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (291)
S4246

>  <Synonyms> (291)
N/A

>  <Target> (291)
MAO

>  <Form> (291)
Hydrochloride

>  <URL> (291)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (291)
4548-34-9

$$$$
Daidzin.cdx
csChFnd80/07161817382D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (292)
1897

>  <Formula> (292)
C21H20O9

>  <MolWeight> (292)
416.3781

>  <Item Name> (292)
Daidzin

>  <Catalog Number> (292)
S2289

>  <Synonyms> (292)
N/A

>  <Target> (292)
Others

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/Daidzin.html

>  <CAS Number> (292)
552-66-9

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/07161817382D

 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> (293)
1907

>  <Formula> (293)
C23H32Cl3N3O

>  <MolWeight> (293)
472.87868

>  <Item Name> (293)
Quinacrine 2HCl

>  <Catalog Number> (293)
S4255

>  <Synonyms> (293)
N/A

>  <Target> (293)
Phospholipase (e.g. PLA)

>  <Form> (293)
Dihydrochloride

>  <URL> (293)
http://www.selleckchem.com/products/quinacrine-2hcl.html

>  <CAS Number> (293)
69-05-6

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (294)
1923

>  <Formula> (294)
C15H14O3

>  <MolWeight> (294)
242.26986

>  <Item Name> (294)
Beta-Lapachone

>  <Catalog Number> (294)
S7261

>  <Synonyms> (294)
¦Â-Lapachone, ARQ-501

>  <Target> (294)
Topoisomerase

>  <Form> (294)
Free Base

>  <URL> (294)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (294)
4707-32-8

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (295)
1926

>  <Formula> (295)
C12H11N3O

>  <MolWeight> (295)
213.23524

>  <Item Name> (295)
PluriSIn #1 (NSC 14613)

>  <Catalog Number> (295)
S8076

>  <Synonyms> (295)
N/A

>  <Target> (295)
Dehydrogenase

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (295)
91396-88-2

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/07161817382D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (296)
1942

>  <Formula> (296)
C24H27Cl2N5O

>  <MolWeight> (296)
472.41008

>  <Item Name> (296)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (296)
S7306

>  <Synonyms> (296)
BML-275,Compound C

>  <Target> (296)
AMPK

>  <Form> (296)
Dihydrochloride

>  <URL> (296)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (296)
1219168-18-9

$$$$
Tamibarotene.cdx
csChFnd80/07161817382D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (297)
2083

>  <Formula> (297)
C22H25NO3

>  <MolWeight> (297)
351.4388

>  <Item Name> (297)
Tamibarotene

>  <Catalog Number> (297)
S4260 

>  <Synonyms> (297)
N/A

>  <Target> (297)
Retinoid Receptor

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/tamibarotene.html

>  <CAS Number> (297)
94497-51-5

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/07161817382D

 51 55  0  0  0  0  0  0  0  0999 V2000
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Darapladib (SB-480848)

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N/A

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Phospholipase (e.g. PLA)

>  <Form> (313)
Free Base

>  <URL> (313)
http://www.selleckchem.com/products/darapladib-sb-480848.html

>  <CAS Number> (313)
356057-34-6

$$$$
PF-04620110.cdx
csChFnd80/07161817382D

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2238

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C21H24N4O4

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S7192

>  <Synonyms> (314)
N/A

>  <Target> (314)
Transferase

>  <Form> (314)
Free Base

>  <URL> (314)
http://www.selleckchem.com/products/pf-04620110.html

>  <CAS Number> (314)
1109276-89-2

$$$$
PI-1840.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (315)
2243

>  <Formula> (315)
C22H26N4O3

>  <MolWeight> (315)
394.46684

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PI-1840

>  <Catalog Number> (315)
S7462

>  <Synonyms> (315)
N/A

>  <Target> (315)
Proteasome

>  <Form> (315)
Free Base

>  <URL> (315)
http://www.selleckchem.com/products/pi-1840.html

>  <CAS Number> (315)
1401223-22-0

$$$$
AEBSF hydrochloride .cdx
csChFnd80/07161817382D

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2245

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C8H11ClFNO2S

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AEBSF HCl

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S7378

>  <Synonyms> (316)
N/A

>  <Target> (316)
Serine Protease

>  <Form> (316)
Hydrochloride

>  <URL> (316)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (316)
30827-99-7

$$$$
FH535.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (317)
2253

>  <Formula> (317)
C13H10Cl2N2O4S

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FH535

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>  <Synonyms> (317)
N/A

>  <Target> (317)
Wnt/beta-catenin

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/fh535.html

>  <CAS Number> (317)
108409-83-2

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/07161817382D

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 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
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A   32
1/2H2SO4
M  END
>  <Mol_ID> (318)
2255

>  <Formula> (318)
C20H38N6O4R

>  <MolWeight> (318)
426.55352

>  <Item Name> (318)
Leupeptin Hemisulfate

>  <Catalog Number> (318)
S7380

>  <Synonyms> (318)
N/A

>  <Target> (318)
Serine Protease

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (318)
103476-89-7

$$$$
Meclofenoxate HCl.cdx
csChFnd80/07161817382D

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    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> (319)
2264

>  <Formula> (319)
C12H17Cl2NO3

>  <MolWeight> (319)
294.17428

>  <Item Name> (319)
Meclofenoxate (Centrophenoxine) HCl

>  <Catalog Number> (319)
S4280

>  <Synonyms> (319)
N/A

>  <Target> (319)
Transferase

>  <Form> (319)
Hydrochloride

>  <URL> (319)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

>  <CAS Number> (319)
3685-84-5

$$$$
Pepstatin A.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (320)
2266

>  <Formula> (320)
C34H63N5O9

>  <MolWeight> (320)
685.89212

>  <Item Name> (320)
Pepstatin A

>  <Catalog Number> (320)
S7381

>  <Synonyms> (320)
N/A

>  <Target> (320)
HIV Protease

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (320)
26305-03-3

$$$$
Nelfinavir mesylate .cdx
csChFnd80/07161817382D

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C33H49N3O7S2

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Nelfinavir Mesylate

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S4282

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N/A

>  <Target> (321)
HIV Protease

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Mesylate

>  <URL> (321)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (321)
159989-65-8

$$$$
SB-3CT.cdx
csChFnd80/07161817382D

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SB-3CT

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N/A

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MMP

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Free Base

>  <URL> (322)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (322)
292605-14-2

$$$$
PD 151746 .cdx
csChFnd80/07161817382D

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>  <Mol_ID> (323)
2289

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C11H8FNO2S

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237.2501232

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PD 151746

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S7424

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N/A

>  <Target> (323)
Cysteine Protease

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/pd-151746.html

>  <CAS Number> (323)
179461-52-0

$$$$
Dicoumarol.cdx
csChFnd80/07161817382D

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2296

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C19H12O6

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336.29498

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Dicoumarol

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S4299

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Dicumarol

>  <Target> (324)
Others

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (324)
66-76-2

$$$$
deltarasin.cdx
csChFnd80/07161817382D

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2301

>  <Formula> (325)
C40H37N5O

>  <MolWeight> (325)
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>  <Item Name> (325)
Deltarasin

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S7224

>  <Synonyms> (325)
N/A

>  <Target> (325)
PDE

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Free Base

>  <URL> (325)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (325)
1440898-61-2

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (326)
2306

>  <Formula> (326)
C20H18FN5O2

>  <MolWeight> (326)
379.3876232

>  <Item Name> (326)
HSP990 (NVP-HSP990)

>  <Catalog Number> (326)
S7097

>  <Synonyms> (326)
N/A

>  <Target> (326)
HSP (e.g. HSP90)

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (326)
934343-74-5

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (327)
2308

>  <Formula> (327)
C64H110N6O16

>  <MolWeight> (327)
1219.5888

>  <Item Name> (327)
Aliskiren Hemifumarate

>  <Catalog Number> (327)
S2199

>  <Synonyms> (327)
N/A

>  <Target> (327)
RAAS

>  <Form> (327)
fumarate salt

>  <URL> (327)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (327)
173334-58-2

$$$$
Rosuvastatin calcium.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (328)
2322

>  <Formula> (328)
C44H54CaF2N6O12S2

>  <MolWeight> (328)
1001.1373664

>  <Item Name> (328)
Rosuvastatin Calcium

>  <Catalog Number> (328)
S2169

>  <Synonyms> (328)
ZD4522

>  <Target> (328)
HMG-CoA Reductase

>  <Form> (328)
Calcium salt

>  <URL> (328)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

>  <CAS Number> (328)
147098-20-2

$$$$
Lomitapide.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (329)
2331

>  <Formula> (329)
C39H37F6N3O2

>  <MolWeight> (329)
693.7203992

>  <Item Name> (329)
Lomitapide

>  <Catalog Number> (329)
S7635

>  <Synonyms> (329)
N/A

>  <Target> (329)
Others

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/lomitapide.html

>  <CAS Number> (329)
182431-12-5

$$$$
INCB024360.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (330)
2333

>  <Formula> (330)
C9H7ClFN5O2

>  <MolWeight> (330)
271.6355832

>  <Item Name> (330)
INCB024360 analogue

>  <Catalog Number> (330)
S7587

>  <Synonyms> (330)
N/A

>  <Target> (330)
IDO

>  <Form> (330)
Free Base

>  <URL> (330)
http://www.selleckchem.com/products/incb024360.html

>  <CAS Number> (330)
914471-09-3

$$$$
Heparin sodium.cdx
csChFnd80/07161817382D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (331)
2365

>  <Formula> (331)
C33H47N3O39R4S6-8

>  <MolWeight> (331)
1302.11298

>  <Item Name> (331)
Heparin sodium

>  <Catalog Number> (331)
S1346

>  <Synonyms> (331)
N/A

>  <Target> (331)
Others

>  <Form> (331)
Sodium salt

>  <URL> (331)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (331)
9041-08-1

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/07161817382D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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  1 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (332)
2370

>  <Formula> (332)
C14H16ClF2N3S

>  <MolWeight> (332)
331.8117464

>  <Item Name> (332)
(R)-Nepicastat HCl

>  <Catalog Number> (332)
S4926

>  <Synonyms> (332)
RS-25560-198 HCl

>  <Target> (332)
Hydroxylase

>  <Form> (332)
Hydrochloride

>  <URL> (332)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

>  <CAS Number> (332)
195881-94-8

$$$$
Obeticholic acid.cdx
csChFnd80/07161817382D

 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
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  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
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 17 12  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (333)
2386

>  <Formula> (333)
C26H44O4

>  <MolWeight> (333)
420.62516

>  <Item Name> (333)
Obeticholic Acid

>  <Catalog Number> (333)
S7660

>  <Synonyms> (333)
INT-747, 6-ECDCA

>  <Target> (333)
FXR

>  <Form> (333)
Free Base

>  <CAS Number> (333)
459789-99-2

$$$$
ACILAC (lactulose).cdx
csChFnd80/07161817382D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5647    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
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C12H22O11

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Lactulose

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N/A

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Others

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Free Base

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http://www.selleckchem.com/products/Lactulose(Enulose).html

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4618-18-2

$$$$
Edoxaban.cdx
csChFnd80/07161817382D

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2429

>  <Formula> (335)
C31H40ClN7O8S2

>  <MolWeight> (335)
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>  <Item Name> (335)
Edoxaban

>  <Catalog Number> (335)
S7280

>  <Synonyms> (335)
DU-176b

>  <Target> (335)
Factor Xa

>  <Form> (335)
Tosylate hydrate

>  <URL> (335)
http://www.selleckchem.com/products/edoxaban.html

>  <CAS Number> (335)
1229194-11-9

$$$$
GKT137831.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (336)
2438

>  <Formula> (336)
C21H19ClN4O2

>  <MolWeight> (336)
394.85416

>  <Item Name> (336)
GKT137831

>  <Catalog Number> (336)
S7171

>  <Synonyms> (336)
N/A

>  <Target> (336)
NADPH oxidase

>  <Form> (336)
Free Base

>  <URL> (336)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (336)
1218942-37-0

$$$$
XEN445.cdx
csChFnd80/07161817382D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (337)
2444

>  <Formula> (337)
C18H17F3N2O3R

>  <MolWeight> (337)
366.3343896

>  <Item Name> (337)
XEN445

>  <Catalog Number> (337)
S7457

>  <Synonyms> (337)
N/A

>  <Target> (337)
Lipase

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/xen445.html

>  <CAS Number> (337)
1515856-92-4

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/07161817382D

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Pemetrexed Disodium Hydrate

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LY-231514 Disodium Hydrate

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DHFR

>  <Form> (338)
Disodium Hydrate

>  <URL> (338)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

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357166-30-4

$$$$
KNK437.cdx
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Free Base

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http://www.selleckchem.com/products/knk437.html

>  <CAS Number> (339)
218924-25-5

$$$$
VER155008.cdx
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C07

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HSP (e.g. HSP90)

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Free Base

>  <URL> (340)
http://www.selleckchem.com/products/ver155008.html

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1134156-31-2

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COX

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6754-58-1

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2541

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C16H20F6N5O6P

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>  <Item Name> (342)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (342)
S4002

>  <Synonyms> (342)
MK-0431

>  <Target> (342)
DPP-4

>  <Form> (342)
phosphate &monohydrate

>  <URL> (342)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (342)
654671-77-9

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/07161817382D

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2561

>  <Formula> (343)
C11H13BrFN7O4S

>  <MolWeight> (343)
438.2328232

>  <Item Name> (343)
Epacadostat (INCB024360)

>  <Catalog Number> (343)
S7910

>  <Synonyms> (343)
N/A

>  <Target> (343)
IDO

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/epacadostat-incb024360.html

>  <CAS Number> (343)
1204669-58-8

$$$$
Vidofludimus .cdx
csChFnd80/07161817382D

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>  <Mol_ID> (344)
2582

>  <Formula> (344)
C20H18FNO4

>  <MolWeight> (344)
355.3596232

>  <Item Name> (344)
Vidofludimus

>  <Catalog Number> (344)
S7262

>  <Synonyms> (344)
SC12267, 4SC-101

>  <Target> (344)
Dehydrogenase

>  <Form> (344)
Free Base

>  <URL> (344)
http://www.selleckchem.com/products/vidofludimus.html

>  <CAS Number> (344)
717824-30-1

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/07161817382D

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>  <Mol_ID> (345)
2585

>  <Formula> (345)
C24H16F3NO4

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>  <Item Name> (345)
Tiplaxtinin (PAI-039)

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S7922

>  <Synonyms> (345)
N/A

>  <Target> (345)
Others

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

>  <CAS Number> (345)
393105-53-8

$$$$
VR23.cdx
csChFnd80/07161817382D

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N/A

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Proteasome

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/vr23.html

>  <CAS Number> (346)
1624602-30-7

$$$$
P7C3.cdx
csChFnd80/07161817382D

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NAMPT

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301353-96-8

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gossypol-Acetic acid

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Pogosin, AT101

>  <Target> (348)
Dehydrogenase

>  <Form> (348)
Acetate

>  <URL> (348)
http://www.selleckchem.com/products/Gossypol.html

>  <CAS Number> (348)
12542-36-8

$$$$
KC7F2.cdx
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HIF

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>  <URL> (349)
http://www.selleckchem.com/products/kc7f2.html

>  <CAS Number> (349)
927822-86-4

$$$$
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>  <URL> (350)
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>  <CAS Number> (350)
724741-75-7

$$$$
GSK621.cdx
csChFnd80/07161817382D

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1154028-82-6

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199666-03-0

$$$$
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HIF

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960539-70-2

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1645286-75-4

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GLUT1

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Free Base

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1223397-11-2

$$$$
AG-120 (Ivosidenib).cdx
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>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

>  <CAS Number> (365)
1448347-49-6

$$$$
Eliglustat (Tartrate).cdx
csChFnd80/07161817382D

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2720

>  <Formula> (366)
C23H36N2O4

>  <MolWeight> (366)
404.54294

>  <Item Name> (366)
Eliglustat (Tartrate)

>  <Catalog Number> (366)
S7852

>  <Synonyms> (366)
GENZ-112638

>  <Target> (366)
Others

>  <Form> (366)
Tartrate

>  <URL> (366)
http://www.selleckchem.com/products/eliglustat-tartrate.html

>  <CAS Number> (366)
491833-29-5

$$$$
ETC-1002.cdx
csChFnd80/07161817382D

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2728

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>  <MolWeight> (367)
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ETC-1002

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S7953

>  <Synonyms> (367)
Bempedoic acid|ESP-55016

>  <Target> (367)
AMPK

>  <Form> (367)
Free Base

>  <URL> (367)
http://www.selleckchem.com/products/etc-1002.html

>  <CAS Number> (367)
738606-46-7

$$$$
Acetazolamide.cdx
csChFnd80/07161817382D

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>  <Formula> (368)
C4H6N4O3S2

>  <MolWeight> (368)
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Acetazolamide

>  <Catalog Number> (368)
S4506

>  <Synonyms> (368)
Diamox

>  <Target> (368)
Carbonic Anhydrase

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/acetazolamide.html

>  <CAS Number> (368)
59-66-5

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/07161817382D

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   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 20 15  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
M  END
>  <Mol_ID> (369)
2735

>  <Formula> (369)
C19H17F6N7O

>  <MolWeight> (369)
473.3749992

>  <Item Name> (369)
AG-221 (Enasidenib)

>  <Catalog Number> (369)
S8205

>  <Synonyms> (369)
N/A

>  <Target> (369)
Dehydrogenase

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/ag-221-enasidenib.html

>  <CAS Number> (369)
1446502-11-9

$$$$
Fenofibric acid.cdx
csChFnd80/07161817382D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    1.2355    2.2076    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> (370)
2744

>  <Formula> (370)
C17H15ClO4

>  <MolWeight> (370)
318.7516

>  <Item Name> (370)
Fenofibric acid

>  <Catalog Number> (370)
S4527

>  <Synonyms> (370)
NSC 281318, Trilipix, FNF acid

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/fenofibric-acid.html

>  <CAS Number> (370)
42017-89-0

$$$$
i-Inositol.cdx
csChFnd80/07161817382D

 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
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    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
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5  9  1  1  0  0  0
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  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (371)
2756

>  <Formula> (371)
C6H12O6

>  <MolWeight> (371)
180.15588

>  <Item Name> (371)
i-Inositol

>  <Catalog Number> (371)
S4530

>  <Synonyms> (371)
myo-inositol

>  <Target> (371)
Others

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/i-inositol.html

>  <CAS Number> (371)
87-89-8

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/07161817382D

  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
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  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> (372)
2773

>  <Formula> (372)
CH7ClN4

>  <MolWeight> (372)
110.54608

>  <Item Name> (372)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (372)
S4548

>  <Synonyms> (372)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (372)
Others

>  <Form> (372)
hydrochloride

>  <URL> (372)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (372)
1937-19-5

$$$$
PF-8380.cdx
csChFnd80/07161817382D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    3.6373   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
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 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
  8 32  2  0  0  0  0
M  END
>  <Mol_ID> (373)
2786

>  <Formula> (373)
C22H21Cl2N3O5

>  <MolWeight> (373)
478.32524

>  <Item Name> (373)
PF-8380

>  <Catalog Number> (373)
S8218

>  <Synonyms> (373)
N/A

>  <Target> (373)
PDE

>  <Form> (373)
Free Base

>  <URL> (373)
http://www.selleckchem.com/products/pf-8380.html

>  <CAS Number> (373)
1144035-53-9

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/07161817382D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (374)
2834

>  <Formula> (374)
C9H10ClNO2

>  <MolWeight> (374)
199.6342

>  <Item Name> (374)
4-Chloro-DL-phenylalanine

>  <Catalog Number> (374)
S4586

>  <Synonyms> (374)
Fenclonine, PCPA, CP-10188

>  <Target> (374)
Hydroxylase

>  <Form> (374)
Free Base

>  <URL> (374)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

>  <CAS Number> (374)
7424-00-2

$$$$
S4580 Hydroquinone.cdx
csChFnd80/07161817382D

  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
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    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> (375)
2838

>  <Formula> (375)
C6H6O2

>  <MolWeight> (375)
110.11064

>  <Item Name> (375)
Hydroquinone

>  <Catalog Number> (375)
S4580

>  <Synonyms> (375)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (375)
ROS

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (375)
123-31-9

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/07161817382D

 29 27  0  0  0  0  0  0  0  0999 V2000
   12.1800    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3909    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9625    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3909    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6079    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9633    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3902    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6046    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6079    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8242    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6046    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.0427    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8273    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2522    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0427    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2522    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2518    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4592    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0433    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4592    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0433    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9715    9.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5715    9.6392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.8427    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> (376)
2845

>  <Formula> (376)
C20H28Cl3N3O3

>  <MolWeight> (376)
464.81362

>  <Item Name> (376)
Amodiaquin (dihydrochloride dihydrate)

>  <Catalog Number> (376)
S4589

>  <Synonyms> (376)
N/A

>  <Target> (376)
Transferase,Histone

>  <Form> (376)
dihydrochloride dihydrate

>  <URL> (376)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

>  <CAS Number> (376)
6398-98-7

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/07161817382D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  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
 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  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (377)
2852

>  <Formula> (377)
C23H20N2O3S

>  <MolWeight> (377)
404.4815

>  <Item Name> (377)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (377)
S4628

>  <Synonyms> (377)
G-28315, NSC 75925

>  <Target> (377)
COX

>  <Form> (377)
Free Base

>  <URL> (377)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (377)
57-96-5

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/07161817382D

 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
    2.7497    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    5.4918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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> (378)
2859

>  <Formula> (378)
C6H15ClF2N2O3

>  <MolWeight> (378)
236.6447064

>  <Item Name> (378)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (378)
S4582

>  <Synonyms> (378)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (378)
Decarboxylase

>  <Form> (378)
hydrochloride hydrate

>  <URL> (378)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (378)
96020-91-6

$$$$
S4640 Lesinurad.cdx
csChFnd80/07161817382D

 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
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    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
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  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
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 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> (379)
2862

>  <Formula> (379)
C17H14BrN3O2S

>  <MolWeight> (379)
404.28096

>  <Item Name> (379)
Lesinurad

>  <Catalog Number> (379)
S4640

>  <Synonyms> (379)
RDEA 594, RDEA-594, RDEA594

>  <Target> (379)
Others

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (379)
878672-00-5

$$$$
S4609 Diflunisal.cdx
csChFnd80/07161817382D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  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> (380)
2869

>  <Formula> (380)
C13H8F2O3

>  <MolWeight> (380)
250.1976264

>  <Item Name> (380)
Diflunisal

>  <Catalog Number> (380)
S4609

>  <Synonyms> (380)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (380)
COX

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (380)
22494-42-4

$$$$
MK-886 (L-663,536).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (381)
2872

>  <Formula> (381)
C27H34ClNO2S

>  <MolWeight> (381)
472.08236

>  <Item Name> (381)
MK-886 (L-663,536)

>  <Catalog Number> (381)
S8236

>  <Synonyms> (381)
L-663536

>  <Target> (381)
Lipoxygenase

>  <Form> (381)
Free Base

>  <URL> (381)
http://www.selleckchem.com/products/mk-886-l-663-536.html

>  <CAS Number> (381)
118414-82-7

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/07161817382D

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>  <Mol_ID> (382)
2879

>  <Formula> (382)
C20H37NaO7S

>  <MolWeight> (382)
444.55835

>  <Item Name> (382)
Docusate Sodium

>  <Catalog Number> (382)
S4588

>  <Synonyms> (382)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (382)
Opioid Receptor

>  <Form> (382)
sodium salt

>  <URL> (382)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (382)
577-11-7

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (383)
2880

>  <Formula> (383)
C4H6N2

>  <MolWeight> (383)
82.10384

>  <Item Name> (383)
Fomepizole (Antizol)

>  <Catalog Number> (383)
S1717

>  <Synonyms> (383)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (383)
5-alpha Reductase

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (383)
7554-65-6

$$$$
S4606 Glutathione.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (384)
2891

>  <Formula> (384)
C10H17N3O6S

>  <MolWeight> (384)
307.32348

>  <Item Name> (384)
Glutathione

>  <Catalog Number> (384)
S4606

>  <Synonyms> (384)
Isethion, Glutathion, Tathion

>  <Target> (384)
Others

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/glutathione.html

>  <CAS Number> (384)
70-18-8

$$$$
Triclosan.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (385)
2893

>  <Formula> (385)
C12H7Cl3O2

>  <MolWeight> (385)
289.54178

>  <Item Name> (385)
Triclosan

>  <Catalog Number> (385)
S4541

>  <Synonyms> (385)
Irgasan, Cloxifenolum

>  <Target> (385)
Antifection

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/triclosan.html

>  <CAS Number> (385)
3380-34-5

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (386)
2898

>  <Formula> (386)
C24H34O5

>  <MolWeight> (386)
402.52376

>  <Item Name> (386)
Dehydrocholic acid

>  <Catalog Number> (386)
S4562

>  <Synonyms> (386)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (386)
Others

>  <Form> (386)
Free Base

>  <URL> (386)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (386)
81-23-2

$$$$
S4684 Sildenafil.cdx
csChFnd80/07161817382D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (387)
2905

>  <Formula> (387)
C22H30N6O4S

>  <MolWeight> (387)
474.5764

>  <Item Name> (387)
Sildenafil

>  <Catalog Number> (387)
S4684

>  <Synonyms> (387)
Revatio, UK-92480, Viagra

>  <Target> (387)
PDE

>  <Form> (387)
Free Base

>  <URL> (387)
http://www.selleckchem.com/products/sildenafil.html

>  <CAS Number> (387)
139755-83-2

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/07161817382D

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>  <Mol_ID> (388)
2906

>  <Formula> (388)
C23H34N6O7S2

>  <MolWeight> (388)
570.68206

>  <Item Name> (388)
Sildenafil Mesylate

>  <Catalog Number> (388)
S4683

>  <Synonyms> (388)
N/A

>  <Target> (388)
PDE

>  <Form> (388)
Mesylate

>  <URL> (388)
http://www.selleckchem.com/products/sildenafil-mesylate.html

>  <CAS Number> (388)
1308285-21-3

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/07161817382D

 35 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (389)
2910

>  <Formula> (389)
C20H29N2NaO11S

>  <MolWeight> (389)
528.50583

>  <Item Name> (389)
Sivelestat sodium tetrahydrate

>  <Catalog Number> (389)
S4666

>  <Synonyms> (389)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (389)
Serine Protease

>  <Form> (389)
Sodium salt tetrahydrate

>  <URL> (389)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (389)
201677-61-4

$$$$
S4651 Etoricoxib.cdx
csChFnd80/07161817382D

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 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
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  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
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 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (390)
2918

>  <Formula> (390)
C18H15ClN2O2S

>  <MolWeight> (390)
358.8419

>  <Item Name> (390)
Etoricoxib

>  <Catalog Number> (390)
S4651

>  <Synonyms> (390)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (390)
COX

>  <Form> (390)
Free  Base

>  <URL> (390)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (390)
202409-33-4

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/07161817382D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  3  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (391)
2941

>  <Formula> (391)
C18H27N3O3

>  <MolWeight> (391)
333.42528

>  <Item Name> (391)
Saxagliptin hydrate 

>  <Catalog Number> (391)
S4697

>  <Synonyms> (391)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (391)
DPP-4

>  <Form> (391)
hydrate

>  <URL> (391)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (391)
945667-22-1

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/07161817382D

 31 34  0  0  0  0  0  0  0  0999 V2000
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A   31
2.5HBr
M  END
>  <Mol_ID> (392)
2942

>  <Formula> (392)
C22H30N6ORS

>  <MolWeight> (392)
426.5782

>  <Item Name> (392)
Teneligliptin hydrobromide

>  <Catalog Number> (392)
S4636

>  <Synonyms> (392)
Teneligliptin hydrobromide anhydrous

>  <Target> (392)
DPP-4

>  <Form> (392)
hydrobromide

>  <URL> (392)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (392)
906093-29-6

$$$$
CCF642.cdx
csChFnd80/07161817382D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (393)
2944

>  <Formula> (393)
C15H10N2O4S3

>  <MolWeight> (393)
378.4459

>  <Item Name> (393)
CCF642

>  <Catalog Number> (393)
S8281

>  <Synonyms> (393)
AC1LYELL

>  <Target> (393)
Thioredoxin

>  <Form> (393)
Free Base

>  <URL> (393)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (393)
346640-08-2

$$$$
SR-12813.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (394)
2954

>  <Formula> (394)
C24H42O7P2

>  <MolWeight> (394)
504.533602

>  <Item Name> (394)
SR-12813

>  <Catalog Number> (394)
S8302

>  <Synonyms> (394)
N/A

>  <Target> (394)
HMG-CoA Reductase

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/sr-12813.html

>  <CAS Number> (394)
126411-39-0

$$$$
Fatostatin.cdx
csChFnd80/07161817382D

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  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (395)
2955

>  <Formula> (395)
C18H19BrN2S

>  <MolWeight> (395)
375.32586

>  <Item Name> (395)
Fatostatin

>  <Catalog Number> (395)
S8284

>  <Synonyms> (395)
Fatostatin A

>  <Target> (395)
Others

>  <Form> (395)
hydrobromide

>  <URL> (395)
http://www.selleckchem.com/products/fatostatin.html

>  <CAS Number> (395)
298197-04-3

$$$$
S4711 Esculetin.cdx
csChFnd80/07161817382D

 13 14  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.7000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (396)
2989

>  <Formula> (396)
C9H6O4

>  <MolWeight> (396)
178.14154

>  <Item Name> (396)
Esculetin

>  <Catalog Number> (396)
S4711

>  <Synonyms> (396)
Cichorigenin|Aesculetin

>  <Target> (396)
Others

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/esculetin.html

>  <CAS Number> (396)
305-01-1

$$$$
S4717 Isatin.cdx
csChFnd80/07161817382D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (397)
2992

>  <Formula> (397)
C8H5NO2

>  <MolWeight> (397)
147.1308

>  <Item Name> (397)
Isatin

>  <Catalog Number> (397)
S4717

>  <Synonyms> (397)
2,3-Indolinedione

>  <Target> (397)
MAO

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/isatin.html

>  <CAS Number> (397)
91-56-5

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/07161817382D

 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
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   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
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M  END
>  <Mol_ID> (398)
2994

>  <Formula> (398)
C18H37NO2

>  <MolWeight> (398)
299.49188

>  <Item Name> (398)
Palmitoylethanolamide

>  <Catalog Number> (398)
S4708

>  <Synonyms> (398)
Palmidrol|N-palmitoylethanolamine

>  <Target> (398)
PPAR

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/palmitoylethanolamide.html

>  <CAS Number> (398)
544-31-0

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/07161817382D

 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
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  1  2  1  0  0  0  0
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  1  6  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (399)
3008

>  <Formula> (399)
C6H7NO2S

>  <MolWeight> (399)
157.19028

>  <Item Name> (399)
Benzenesulfonamide

>  <Catalog Number> (399)
S4725

>  <Synonyms> (399)
N/A

>  <Target> (399)
Carbonic Anhydrase

>  <Form> (399)
Free Base

>  <URL> (399)
http://www.selleckchem.com/products/benzenesulfonamide.html

>  <CAS Number> (399)
98-10-2

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/07161817382D

 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
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    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
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    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
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  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (400)
3028

>  <Formula> (400)
C6H12O5

>  <MolWeight> (400)
164.15648

>  <Item Name> (400)
2-Deoxy-D-glucose

>  <Catalog Number> (400)
S4701

>  <Synonyms> (400)
2-deoxyglucose, NSC 15193

>  <Target> (400)
Others

>  <Form> (400)
Free Base

>  <URL> (400)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

>  <CAS Number> (400)
154-17-6

$$$$
Etomoxir (Na salt).cdx
csChFnd80/07161817382D

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    0.0000    3.1725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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sodium salt

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HSP

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Free Base

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1054543-47-3

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29700-22-9

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Liver X Receptor

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875787-07-8

$$$$
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PPAR

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Free Base

>  <URL> (411)
http://www.selleckchem.com/products/troglitazone-cs-045.html

>  <CAS Number> (411)
97322-87-7

$$$$
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GLUT

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>  <URL> (412)
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1799753-84-6

$$$$
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>  <URL> (413)
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1226781-44-7

$$$$
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M  END
>  <Mol_ID> (414)
3253

>  <Formula> (414)
C22H28O7

>  <MolWeight> (414)
404.45352

>  <Item Name> (414)
Tofogliflozin(CSG 452)

>  <Catalog Number> (414)
S8558

>  <Synonyms> (414)
N/A

>  <Target> (414)
hSGLT2

>  <Form> (414)
hydrate 

>  <URL> (414)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

>  <CAS Number> (414)
1201913-82-7

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (415)
3258

>  <Formula> (415)
C2HCl2NaO2

>  <MolWeight> (415)
150.92391

>  <Item Name> (415)
Sodium dichloroacetate (DCA)

>  <Catalog Number> (415)
S8615

>  <Synonyms> (415)
bichloroacetic acid, BCA

>  <Target> (415)
PDK

>  <Form> (415)
sodium salt

>  <URL> (415)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

>  <CAS Number> (415)
2156-56-1

$$$$
FIN56.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (416)
3263

>  <Formula> (416)
C25H31N3O5S2

>  <MolWeight> (416)
517.66074

>  <Item Name> (416)
FIN56

>  <Catalog Number> (416)
S8254

>  <Synonyms> (416)
N/A

>  <Target> (416)
squalene synthase,ferroptosis

>  <Form> (416)
free base

>  <URL> (416)
http://www.selleckchem.com/products/fin56.html

>  <CAS Number> (416)
1083162-61-1

$$$$
NCT-503.cdx
csChFnd80/07161817382D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (417)
3272

>  <Formula> (417)
C20H23F3N4S

>  <MolWeight> (417)
408.4836296

>  <Item Name> (417)
NCT-503

>  <Catalog Number> (417)
S8619

>  <Synonyms> (417)
N/A

>  <Target> (417)
PHGDH

>  <Form> (417)
free base

>  <URL> (417)
http://www.selleckchem.com/products/nct-503.html

>  <CAS Number> (417)
1916571-90-8

$$$$
Azoramide.cdx
csChFnd80/07161817382D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (418)
3274

>  <Formula> (418)
C15H17ClN2OS

>  <MolWeight> (418)
308.82628

>  <Item Name> (418)
Azoramide

>  <Catalog Number> (418)
S8304

>  <Synonyms> (418)
N/A

>  <Target> (418)
UPR

>  <Form> (418)
free base

>  <URL> (418)
http://www.selleckchem.com/products/azoramide.html

>  <CAS Number> (418)
932986-18-0

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/07161817382D

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    6.0622    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.7792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0792    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
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 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
  7 28  1  0  0  0  0
M  END
>  <Mol_ID> (419)
3275

>  <Formula> (419)
C21H21FO5S

>  <MolWeight> (419)
404.4518432

>  <Item Name> (419)
Ipragliflozin (ASP1941)

>  <Catalog Number> (419)
S8637

>  <Synonyms> (419)
N/A

>  <Target> (419)
SGLT2 

>  <Form> (419)
free base

>  <URL> (419)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

>  <CAS Number> (419)
761423-87-4

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/07161817382D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (420)
3295

>  <Formula> (420)
C6H7NO2

>  <MolWeight> (420)
125.12528

>  <Item Name> (420)
N-Ethylmaleimide (NEM)

>  <Catalog Number> (420)
S3692

>  <Synonyms> (420)
N/A

>  <Target> (420)
cysteine peptidases

>  <Form> (420)
free base

>  <URL> (420)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

>  <CAS Number> (420)
128-53-0

$$$$
S3687 Urea.cdx
csChFnd80/07161817382D

  4  3  0  0  0  0  0  0  0  0999 V2000
    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 N   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
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (421)
3301

>  <Formula> (421)
CH4N2O

>  <MolWeight> (421)
60.05526

>  <Item Name> (421)
Urea

>  <Catalog Number> (421)
S3687

>  <Synonyms> (421)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (421)
Others

>  <Form> (421)
free base

>  <URL> (421)
http://www.selleckchem.com/products/urea.html

>  <CAS Number> (421)
57-13-6

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/07161817382D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (422)
3304

>  <Formula> (422)
C15H10O3

>  <MolWeight> (422)
238.2381

>  <Item Name> (422)
6-Hydroxyflavone (6-HF)

>  <Catalog Number> (422)
S3634

>  <Synonyms> (422)
N/A

>  <Target> (422)
GABAA receptors

>  <Form> (422)
free base

>  <URL> (422)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

>  <CAS Number> (422)
6665-83-4

$$$$
ACSS2 inhibitor.cdx
csChFnd80/07161817382D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    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
    4.6406    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    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
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 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
 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
 11 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 11  1  0  0  0  0
 12 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 12  1  0  0  0  0
M  END
>  <Mol_ID> (423)
3318

>  <Formula> (423)
C20H18N4O2S2

>  <MolWeight> (423)
410.51252

>  <Item Name> (423)
ACSS2 inhibitor

>  <Catalog Number> (423)
S8588

>  <Synonyms> (423)
N/A

>  <Target> (423)
ACSS2

>  <Form> (423)
free base

>  <URL> (423)
http://www.selleckchem.com/products/acss2-inhibitor.html

>  <CAS Number> (423)
508186-14-9

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/07161817382D

 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> (424)
3321

>  <Formula> (424)
C7H5NO4

>  <MolWeight> (424)
167.1189

>  <Item Name> (424)
Quinolinic acid

>  <Catalog Number> (424)
S3624

>  <Synonyms> (424)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (424)
NMDAR

>  <Form> (424)
free base

>  <URL> (424)
http://www.selleckchem.com/products/quinolinic-acid.html

>  <CAS Number> (424)
89-00-9

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/07161817382D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    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  2  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
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (425)
3330

>  <Formula> (425)
C5H8N2O2

>  <MolWeight> (425)
128.12922

>  <Item Name> (425)
Dihydrothymine

>  <Catalog Number> (425)
S3702

>  <Synonyms> (425)
N/A

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <URL> (425)
http://www.selleckchem.com/products/dihydrothymine.html

>  <CAS Number> (425)
696-04-8

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/07161817382D

 23 25  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  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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
    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 S   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    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    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  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
  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
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (426)
3332

>  <Formula> (426)
C18H19NO2S2

>  <MolWeight> (426)
345.47896

>  <Item Name> (426)
PKM2 inhibitor(compound 3k)

>  <Catalog Number> (426)
S8616

>  <Synonyms> (426)
N/A

>  <Target> (426)
PKM2

>  <Form> (426)
free base

>  <URL> (426)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

>  <CAS Number> (426)
94164-88-2

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/07161817382D

  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> (427)
3342

>  <Formula> (427)
C3H5NO4

>  <MolWeight> (427)
119.0761

>  <Item Name> (427)
3-Nitropropionic acid

>  <Catalog Number> (427)
S3652

>  <Synonyms> (427)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (427)
mitochondrial respiratory Complex II succin

>  <Form> (427)
free base

>  <URL> (427)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

>  <CAS Number> (427)
504-88-1

$$$$
S3660 Uniconazole.cdx
csChFnd80/07161817382D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (428)
3350

>  <Formula> (428)
C15H18ClN3O

>  <MolWeight> (428)
291.77592

>  <Item Name> (428)
Uniconazole

>  <Catalog Number> (428)
S3660

>  <Synonyms> (428)
S 3307D, XE 1019D

>  <Target> (428)
cytochrome P450 707As

>  <Form> (428)
free base

>  <URL> (428)
http://www.selleckchem.com/products/uniconazole.html

>  <CAS Number> (428)
83657-22-1

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/07161817382D

 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> (429)
3352

>  <Formula> (429)
C11H14ClN

>  <MolWeight> (429)
195.68856

>  <Item Name> (429)
Pargyline hydrochloride

>  <Catalog Number> (429)
S3690

>  <Synonyms> (429)
Pargylamine hydrochloride

>  <Target> (429)
monoamine oxidase (MAO)-B

>  <Form> (429)
hydrochloride 

>  <URL> (429)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

>  <CAS Number> (429)
306-07-0

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/07161817382D

  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
  5  7  2  0  0  0  0
  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> (430)
3354

>  <Formula> (430)
C4H6N4O

>  <MolWeight> (430)
126.11664

>  <Item Name> (430)
2,4-Diamino-6-hydroxypyrimidine

>  <Catalog Number> (430)
S3688

>  <Synonyms> (430)
DAHP

>  <Target> (430)
GTP cyclohydrolase I

>  <Form> (430)
free base

>  <URL> (430)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

>  <CAS Number> (430)
56-06-4

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/07161817382D

 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
 12 13  1  0  0  0  0
 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> (431)
3361

>  <Formula> (431)
C9H12Cl2N4O2

>  <MolWeight> (431)
279.12318

>  <Item Name> (431)
Tipiracil hydrochloride

>  <Catalog Number> (431)
S3731

>  <Synonyms> (431)
MA-1 hydrochloride

>  <Target> (431)
thymidine phosphorylase

>  <Form> (431)
hydrochloride

>  <URL> (431)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

>  <CAS Number> (431)
183204-72-0

$$$$
S3641 Osalmid.cdx
csChFnd80/07161817382D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (432)
3367

>  <Formula> (432)
C13H11NO3

>  <MolWeight> (432)
229.23134

>  <Item Name> (432)
Osalmid

>  <Catalog Number> (432)
S3641

>  <Synonyms> (432)
N/A

>  <Target> (432)
ribonucleotide reductase

>  <Form> (432)
free base

>  <URL> (432)
http://www.selleckchem.com/products/osalmid.html

>  <CAS Number> (432)
526-18-1

$$$$
S3742 Cholic acid.cdx
csChFnd80/07161817382D

 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
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 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
 26 27  1  0  0  0  0
  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> (433)
3383

>  <Formula> (433)
C24H40O5

>  <MolWeight> (433)
408.5714

>  <Item Name> (433)
Cholic acid

>  <Catalog Number> (433)
S3742

>  <Synonyms> (433)
N/A

>  <Target> (433)
Others

>  <Form> (433)
free base

>  <URL> (433)
http://www.selleckchem.com/products/cholic-acid.html

>  <CAS Number> (433)
81-25-4

$$$$
S3683 Methylmalonate.cdx
csChFnd80/07161817382D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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
M  END
>  <Mol_ID> (434)
3384

>  <Formula> (434)
C4H6O4

>  <MolWeight> (434)
118.08804

>  <Item Name> (434)
Methylmalonate

>  <Catalog Number> (434)
S3683

>  <Synonyms> (434)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (434)
Others

>  <Form> (434)
free base

>  <URL> (434)
http://www.selleckchem.com/products/methylmalonate.html

>  <CAS Number> (434)
516-05-2

$$$$
S3719 Topiroxostat.cdx
csChFnd80/07161817382D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1727    3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8331    0.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  3  0  0  0  0
 12 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (435)
3395

>  <Formula> (435)
C13H8N6

>  <MolWeight> (435)
248.24282

>  <Item Name> (435)
Topiroxostat

>  <Catalog Number> (435)
S3719

>  <Synonyms> (435)
N/A

>  <Target> (435)
XOR

>  <Form> (435)
free base

>  <URL> (435)
http://www.selleckchem.com/products/topiroxostat.html

>  <CAS Number> (435)
577778-58-6

$$$$
S3720 Elafibranor.cdx
csChFnd80/07161817382D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (436)
3396

>  <Formula> (436)
C22H24O4S

>  <MolWeight> (436)
384.48856

>  <Item Name> (436)
Elafibranor

>  <Catalog Number> (436)
S3720

>  <Synonyms> (436)
GFT505

>  <Target> (436)
PPAR¦Á,PPAR¦Ä

>  <Form> (436)
free base

>  <URL> (436)
http://www.selleckchem.com/products/elafibranor.html

>  <CAS Number> (436)
923978-27-2

$$$$
PF-06840003.cdx
csChFnd80/07161817382D

 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> (437)
3454

>  <Formula> (437)
C12H9FN2O2

>  <MolWeight> (437)
232.2104632

>  <Item Name> (437)
PF-06840003

>  <Catalog Number> (437)
S8657

>  <Synonyms> (437)
EOS200271

>  <Target> (437)
IDO-1

>  <Form> (437)
free base

>  <URL> (437)
http://www.selleckchem.com/products/pf-06840003.html

>  <CAS Number> (437)
198474-05-4

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/07161817382D

 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> (438)
3459

>  <Formula> (438)
C10H11N5O4

>  <MolWeight> (438)
265.22544

>  <Item Name> (438)
Adenosine Dialdehyde (ADOX)

>  <Catalog Number> (438)
S8608

>  <Synonyms> (438)
N/A

>  <Target> (438)
AdoHcy hydrolase

>  <Form> (438)
free base

>  <URL> (438)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

>  <CAS Number> (438)
34240-05-6

$$$$
3PO.cdx
csChFnd80/07161817382D

 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> (439)
3462

>  <Formula> (439)
C13H10N2O

>  <MolWeight> (439)
210.2313

>  <Item Name> (439)
3PO

>  <Catalog Number> (439)
S7639

>  <Synonyms> (439)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (439)
PFKFB3

>  <Form> (439)
free base

>  <URL> (439)
http://www.selleckchem.com/products/3po.html

>  <CAS Number> (439)
18550-98-6

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07161817382D

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   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  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> (440)
3472

>  <Formula> (440)
C26H45NO6S

>  <MolWeight> (440)
499.7036

>  <Item Name> (440)
Tauroursodeoxycholic Acid

>  <Catalog Number> (440)
S3654

>  <Synonyms> (440)
N/A

>  <Target> (440)
Others

>  <Form> (440)
free base

>  <URL> (440)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

>  <CAS Number> (440)
14605-22-2

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/07161817382D

 21 22  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
    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 N   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
    0.0000    2.8000    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
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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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (441)
3494

>  <Formula> (441)
C16H18ClNO3

>  <MolWeight> (441)
307.77202

>  <Item Name> (441)
Higenamine hydrochloride

>  <Catalog Number> (441)
S3960

>  <Synonyms> (441)
Higenamine hydrochloride

>  <Target> (441)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (441)
hydrochloride

>  <URL> (441)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

>  <CAS Number> (441)
11041-94-4

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07161817382D

 40 45  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  1 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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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  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
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 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (442)
3518

>  <Formula> (442)
C30H18O10

>  <MolWeight> (442)
538.45792

>  <Item Name> (442)
Amentoflavone

>  <Catalog Number> (442)
S3833

>  <Synonyms> (442)
Didemethyl Ginkgetin

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <URL> (442)
http://www.selleckchem.com/products/amentoflavone.html

>  <CAS Number> (442)
1617-53-4

$$$$
S3835 Loganin.cdx
csChFnd80/07161817382D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    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> (443)
3520

>  <Formula> (443)
C17H26O10

>  <MolWeight> (443)
390.38234

>  <Item Name> (443)
Loganin

>  <Catalog Number> (443)
S3835

>  <Synonyms> (443)
Loganoside

>  <Target> (443)
AChE,BACE1,BChE

>  <Form> (443)
free base

>  <URL> (443)
http://www.selleckchem.com/products/loganin.html

>  <CAS Number> (443)
18524-94-2

$$$$
S3968 Histamine.cdx
csChFnd80/07161817382D

  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> (444)
3528

>  <Formula> (444)
C5H9N3

>  <MolWeight> (444)
111.14506

>  <Item Name> (444)
Histamine

>  <Catalog Number> (444)
S3968

>  <Synonyms> (444)
N/A

>  <Target> (444)
Histamine receptor

>  <Form> (444)
free base

>  <URL> (444)
http://www.selleckchem.com/products/histamine.html

>  <CAS Number> (444)
51-45-6

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07161817382D

 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> (445)
3543

>  <Formula> (445)
C19H24ClNO4

>  <MolWeight> (445)
365.85116

>  <Item Name> (445)
Sinomenine hydrochloride

>  <Catalog Number> (445)
S3758

>  <Synonyms> (445)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (445)
Immunology & Inflammation

>  <Form> (445)
hydrochloride

>  <URL> (445)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

>  <CAS Number> (445)
6080-33-7

$$$$
S3755 Betaine.cdx
csChFnd80/07161817382D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  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
    0.5124    2.6124    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
    1.9124    0.1876    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (446)
3565

>  <Formula> (446)
C5H11NO2

>  <MolWeight> (446)
117.14634

>  <Item Name> (446)
Betaine

>  <Catalog Number> (446)
S3755

>  <Synonyms> (446)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (446)
Others

>  <Form> (446)
inner salt

>  <URL> (446)
http://www.selleckchem.com/products/betaine.html

>  <CAS Number> (446)
107-43-7

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/07161817382D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    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  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
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (447)
3566

>  <Formula> (447)
C10H12N4O4

>  <MolWeight> (447)
252.22668

>  <Item Name> (447)
2'-Deoxyinosine

>  <Catalog Number> (447)
S3757

>  <Synonyms> (447)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (447)
Others

>  <Form> (447)
free base

>  <URL> (447)
http://www.selleckchem.com/products/2-deoxyinosine.html

>  <CAS Number> (447)
890-38-0

$$$$
S3797 Helicide.cdx
csChFnd80/07161817382D

 21 22  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
    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
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   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  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (448)
3633

>  <Formula> (448)
C13H16O7

>  <MolWeight> (448)
284.26194

>  <Item Name> (448)
Helicide

>  <Catalog Number> (448)
S3797

>  <Synonyms> (448)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (448)
Others

>  <Form> (448)
free base

>  <URL> (448)
http://www.selleckchem.com/products/helicide.html

>  <CAS Number> (448)
80154-34-3

$$$$
S4754 Betulin.cdx
csChFnd80/07161817382D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    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 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  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
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (449)
3644

>  <Formula> (449)
C30H50O2

>  <MolWeight> (449)
442.7168

>  <Item Name> (449)
Betulin

>  <Catalog Number> (449)
S4754

>  <Synonyms> (449)
betulinol, betuline, betulinic alcohol

>  <Target> (449)
Others

>  <Form> (449)
free base

>  <URL> (449)
http://www.selleckchem.com/products/betulin.html

>  <CAS Number> (449)
473-98-3

$$$$
S3927 Swertiamarin.cdx
csChFnd80/07161817382D

 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> (450)
3652

>  <Formula> (450)
C16H22O10

>  <MolWeight> (450)
374.33988

>  <Item Name> (450)
Swertiamarin

>  <Catalog Number> (450)
S3927

>  <Synonyms> (450)
Swertiamarin

>  <Target> (450)
Others

>  <Form> (450)
free base

>  <URL> (450)
http://www.selleckchem.com/products/swertiamarin.html

>  <CAS Number> (450)
17388-39-5

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/07161817382D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    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
   21.8238    1.4000    0.0000 O   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
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  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
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
  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  1  0  0  0  0
 12 15  1  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  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
M  END
>  <Mol_ID> (451)
3658

>  <Formula> (451)
C21H44O3

>  <MolWeight> (451)
344.57226

>  <Item Name> (451)
Batyl alcohol

>  <Catalog Number> (451)
S3982

>  <Synonyms> (451)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (451)
Immunology & Inflammation related

>  <Form> (451)
free base

>  <URL> (451)
http://www.selleckchem.com/products/batyl-alcohol.html

>  <CAS Number> (451)
544-62-7

$$$$
S3849 D-Galactose.cdx
csChFnd80/07161817382D

 12 12  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  1  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
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  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
    4.2000    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  1  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 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (452)
3679

>  <Formula> (452)
C6H12O6

>  <MolWeight> (452)
180.15588

>  <Item Name> (452)
D-Galactose

>  <Catalog Number> (452)
S3849

>  <Synonyms> (452)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <URL> (452)
http://www.selleckchem.com/products/d-galactose.html

>  <CAS Number> (452)
59-23-4

$$$$
S3856 Allantoin.cdx
csChFnd80/07161817382D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   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
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (453)
3685

>  <Formula> (453)
C4H6N4O3

>  <MolWeight> (453)
158.11544

>  <Item Name> (453)
Allantoin

>  <Catalog Number> (453)
S3856

>  <Synonyms> (453)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (453)
Others

>  <Form> (453)
free base

>  <URL> (453)
http://www.selleckchem.com/products/allantoin.html

>  <CAS Number> (453)
97-59-6

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/07161817382D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (454)
3699

>  <Formula> (454)
C20H30O3

>  <MolWeight> (454)
318.4504

>  <Item Name> (454)
Iso-Steviol

>  <Catalog Number> (454)
S3905

>  <Synonyms> (454)
N/A

>  <Target> (454)
Others

>  <Form> (454)
free base

>  <URL> (454)
http://www.selleckchem.com/products/iso-steviol.html

>  <CAS Number> (454)
27975-19-5

$$$$
S5161 1-Octacosanol.cdx
csChFnd80/07161817382D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.3330    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1427    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8391    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3035    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7814    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2734    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7515    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9835    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2156    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7078    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6645    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
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (455)
3708

>  <Formula> (455)
C28H58O

>  <MolWeight> (455)
410.75952

>  <Item Name> (455)
1-Octacosanol

>  <Catalog Number> (455)
S5161

>  <Synonyms> (455)
n-Octacosanol, Octacosyl alcohol, Octanosol, Montanyl alcohol, Cluytyl alcohol

>  <Target> (455)
Others

>  <Form> (455)
free base

>  <URL> (455)
http://www.selleckchem.com/products/1-octacosanol.html

>  <CAS Number> (455)
557-61-9

$$$$
IDO inhibitor 1.cdx
csChFnd80/07161817382D

 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> (456)
3723

>  <Formula> (456)
C29H35N7O

>  <MolWeight> (456)
497.6345

>  <Item Name> (456)
IDO inhibitor 1

>  <Catalog Number> (456)
S8557

>  <Synonyms> (456)
N/A

>  <Target> (456)
IDO

>  <Form> (456)
free base

>  <URL> (456)
http://www.selleckchem.com/products/mucic-acid.html

>  <CAS Number> (456)
1668565-74-9

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/07161817382D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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  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  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (457)
3734

>  <Formula> (457)
C15H14O4

>  <MolWeight> (457)
258.26926

>  <Item Name> (457)
Menadiol Diacetate

>  <Catalog Number> (457)
S4779

>  <Synonyms> (457)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (457)
Others

>  <Form> (457)
free base

>  <URL> (457)
http://www.selleckchem.com/products/menadiol-diacetate.html

>  <CAS Number> (457)
573-20-6

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/07161817382D

 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> (458)
3744

>  <Formula> (458)
C11H12N2O3

>  <MolWeight> (458)
220.22458

>  <Item Name> (458)
L-5-Hydroxytryptophan

>  <Catalog Number> (458)
S4769

>  <Synonyms> (458)
L-oxitriptan

>  <Target> (458)
Others

>  <Form> (458)
free base

>  <URL> (458)
http://www.selleckchem.com/products/l-5-hydroxytryptophan.html

>  <CAS Number> (458)
4350-09-8

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/07161817382D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (459)
3749

>  <Formula> (459)
C10H7NO4

>  <MolWeight> (459)
205.16688

>  <Item Name> (459)
Xanthurenic Acid

>  <Catalog Number> (459)
S4774

>  <Synonyms> (459)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (459)
mGlu2,mGlu3

>  <Form> (459)
free base

>  <URL> (459)
http://www.selleckchem.com/products/xanthurenic-acid.html

>  <CAS Number> (459)
59-00-7

$$$$
S4775 Cortodoxone.cdx
csChFnd80/07161817382D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (460)
3750

>  <Formula> (460)
C21H30O4

>  <MolWeight> (460)
346.4605

>  <Item Name> (460)
Cortodoxone

>  <Catalog Number> (460)
S4775

>  <Synonyms> (460)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (460)
Glucocorticoid Receptor

>  <Form> (460)
free base

>  <URL> (460)
http://www.selleckchem.com/products/cortodoxone.html

>  <CAS Number> (460)
152-58-9

$$$$
S5116 Bilibubin.cdx
csChFnd80/07161817382D

 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
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    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0878   10.9258    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
 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
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 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
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 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
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 18 22  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 23 25  2  0  0  0  0
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 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> (461)
3784

>  <Formula> (461)
C33H36N4O6

>  <MolWeight> (461)
584.66214

>  <Item Name> (461)
Bilibubin

>  <Catalog Number> (461)
S5116

>  <Synonyms> (461)
N/A

>  <Target> (461)
Others

>  <Form> (461)
free base

>  <URL> (461)
http://www.selleckchem.com/products/bilibubin.html

>  <CAS Number> (461)
635-65-4

$$$$
S3949 N-Sulfo-glucosamine sodium salt.cdx
csChFnd80/07161817382D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.5110    2.5856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1112    2.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1998    3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    6.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    3.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    1.3732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    4.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0144    1.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    2.7996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4885    5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    6.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854    2.7922    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  1  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 10  7  1  6  0  0  0
  9 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (462)
3787

>  <Formula> (462)
C6H12NNaO8S

>  <MolWeight> (462)
281.21615

>  <Item Name> (462)
N-Sulfo-glucosamine sodium salt

>  <Catalog Number> (462)
S3949

>  <Synonyms> (462)
N-sulfoglucosamine sodium salt, N-Sulfo-D-glucosamine sodium salt

>  <Target> (462)
Others

>  <Form> (462)
sodium salt

>  <URL> (462)
http://www.selleckchem.com/products/n-sulfo-glucosamine-sodium-salt.html

>  <CAS Number> (462)
38899-05-7

$$$$
S3980 Pyridoxine.cdx
csChFnd80/07161817382D

 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> (463)
3809

>  <Formula> (463)
C8H11NO3

>  <MolWeight> (463)
169.17784

>  <Item Name> (463)
Pyridoxine

>  <Catalog Number> (463)
S3980

>  <Synonyms> (463)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (463)
Others

>  <Form> (463)
free base

>  <URL> (463)
http://www.selleckchem.com/products/pyridoxine.html

>  <CAS Number> (463)
65-23-6

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/07161817382D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (464)
3823

>  <Formula> (464)
C11H12N2O2

>  <MolWeight> (464)
204.22518

>  <Item Name> (464)
L-Tryptophan

>  <Catalog Number> (464)
S3987

>  <Synonyms> (464)
N/A

>  <Target> (464)
Others

>  <Form> (464)
free base

>  <URL> (464)
http://www.selleckchem.com/products/l-tryptophan.html

>  <CAS Number> (464)
73-22-3

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/07161817382D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    8.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4462    1.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8836    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746    5.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    2.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (465)
3828

>  <Formula> (465)
C12H26O13

>  <MolWeight> (465)
378.32704

>  <Item Name> (465)
D-(+)-Trehalose dihydrate

>  <Catalog Number> (465)
S3992

>  <Synonyms> (465)
N/A

>  <Target> (465)
Others

>  <Form> (465)
dihydrate

>  <URL> (465)
http://www.selleckchem.com/products/d-trehalose-dihyd.html

>  <CAS Number> (465)
6138-23-4

$$$$
S4930 Cetilistat.cdx
csChFnd80/07161817382D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1199    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3324    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9075    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  1  0  0  0  0
 29 16  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 28 18  1  0  0  0  0
 19 28  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 25 22  1  0  0  0  0
 24 25  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (466)
3842

>  <Formula> (466)
C25H39NO3

>  <MolWeight> (466)
401.58206

>  <Item Name> (466)
Cetilistat

>  <Catalog Number> (466)
S4930

>  <Synonyms> (466)
ATL962

>  <Target> (466)
pancreatic lipase

>  <Form> (466)
free base

>  <URL> (466)
http://www.selleckchem.com/products/cetilistat.html

>  <CAS Number> (466)
282526-98-1

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/07161817382D

  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> (467)
3863

>  <Formula> (467)
C2H5NO3R

>  <MolWeight> (467)
91.066

>  <Item Name> (467)
AOA hemihydrochloride

>  <Catalog Number> (467)
S4989

>  <Synonyms> (467)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (467)
Transferase

>  <Form> (467)
hemihydrochloride

>  <URL> (467)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

>  <CAS Number> (467)
2921-14-4

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/07161817382D

 34 35  0  0  0  0  0  0  0  0999 V2000
    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
    8.4871    2.1000    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
    7.2746    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
    7.2746    5.6000    0.0000 C   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
    7.2746    0.0000    0.0000 F   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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 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
    0.0000    1.4000    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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   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  1  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
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9147    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    5.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5393    4.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    2.2362    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
  6  8  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 12 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 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  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
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (468)
3874

>  <Formula> (468)
C22H26FN5O6

>  <MolWeight> (468)
475.4701432

>  <Item Name> (468)
Trelagliptin succinate

>  <Catalog Number> (468)
S5063

>  <Synonyms> (468)
N/A

>  <Target> (468)
DPP-4

>  <Form> (468)
succinate

>  <URL> (468)
http://selleckchem.com/products/trelagliptin-succinate.html

>  <CAS Number> (468)
1029877-94-8

$$$$
S5200 Diaveridine.cdx
csChFnd80/07161817382D

 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
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    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
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 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> (469)
3886

>  <Formula> (469)
C13H16N4O2

>  <MolWeight> (469)
260.29174

>  <Item Name> (469)
Diaveridine

>  <Catalog Number> (469)
S5200

>  <Synonyms> (469)
AI3-23935, CCRIS-3784

>  <Target> (469)
DHFR

>  <Form> (469)
free base

>  <URL> (469)
http://selleckchem.com/products/diaveridine.html

>  <CAS Number> (469)
5355-16-8

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/07161817382D

 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
    8.3640   11.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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M  END
>  <Mol_ID> (470)
3905

>  <Formula> (470)
C63H91CoN13O14P

>  <MolWeight> (470)
1344.382301

>  <Item Name> (470)
Methylcobalamin

>  <Catalog Number> (470)
S4994

>  <Synonyms> (470)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (470)
Vitamin

>  <Form> (470)
inner salt

>  <URL> (470)
http://selleckchem.com/products/methylcobalamin.html

>  <CAS Number> (470)
13422-55-4

$$$$
S5079 Sitagliptin.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (471)
3916

>  <Formula> (471)
C16H15F6N5O

>  <MolWeight> (471)
407.3136192

>  <Item Name> (471)
Sitagliptin

>  <Catalog Number> (471)
S5079

>  <Synonyms> (471)
MK-0431

>  <Target> (471)
DPP-4

>  <Form> (471)
free base

>  <URL> (471)
http://selleckchem.com/products/sitagliptin.html

>  <CAS Number> (471)
486460-32-6

$$$$
S5220 D-Pantethine.cdx
csChFnd80/07161817382D

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M  END
>  <Mol_ID> (472)
3924

>  <Formula> (472)
C22H42N4O8S2

>  <MolWeight> (472)
554.72088

>  <Item Name> (472)
D-Pantethine

>  <Catalog Number> (472)
S5220

>  <Synonyms> (472)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (472)
Vitamin

>  <Form> (472)
free base

>  <URL> (472)
http://selleckchem.com/products/d-pantethine.html

>  <CAS Number> (472)
16816-67-4

$$$$
S4837 Ibudilast.cdx
csChFnd80/07161817382D

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    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (473)
3936

>  <Formula> (473)
C14H18N2O

>  <MolWeight> (473)
230.30552

>  <Item Name> (473)
Ibudilast

>  <Catalog Number> (473)
S4837

>  <Synonyms> (473)
KC-404, AV411, MN166

>  <Target> (473)
PDE

>  <Form> (473)
free base

>  <URL> (473)
http://selleckchem.com/products/Ibudilast.html

>  <CAS Number> (473)
50847-11-5

$$$$
S4856 Iproniazid.cdx
csChFnd80/07161817382D

 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
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    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
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  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> (474)
3940

>  <Formula> (474)
C9H13N3O

>  <MolWeight> (474)
179.21902

>  <Item Name> (474)
Iproniazid

>  <Catalog Number> (474)
S4856

>  <Synonyms> (474)
Marsilid, Iprazid

>  <Target> (474)
MAO

>  <Form> (474)
free base

>  <URL> (474)
http://selleckchem.com/products/Iproniazid.html

>  <CAS Number> (474)
54-92-2

$$$$
S4868 Xanthinol Nicotinate.cdx
csChFnd80/07161817382D

 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
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   11.9655    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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 11 15  2  0  0  0  0
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 13 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 23 24  2  0  0  0  0
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 23 26  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  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (475)
3957

>  <Formula> (475)
C19H26N6O6

>  <MolWeight> (475)
434.44634

>  <Item Name> (475)
Xanthinol Nicotinate

>  <Catalog Number> (475)
S4868

>  <Synonyms> (475)
Complamin, Angioamin

>  <Target> (475)
Others

>  <URL> (475)
http://selleckchem.com/products/xanthinol-nicotinate.html

>  <CAS Number> (475)
437-74-1

$$$$
S5123 Dihydrocholesterol.cdx
csChFnd80/07161817382D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2663    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    2.8129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2663    4.8923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5766    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    5.3252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    5.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.8129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8442    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6302    1.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4222    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9653    5.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  9  1  0  0  0  0
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  7  9  1  0  0  0  0
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 10 14  1  0  0  0  0
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 12 14  1  0  0  0  0
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 14 28  1  6  0  0  0
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M  END
>  <Mol_ID> (476)
3974

>  <Formula> (476)
C27H48O

>  <MolWeight> (476)
388.66942

>  <Item Name> (476)
Dihydrocholesterol

>  <Catalog Number> (476)
S5123

>  <Synonyms> (476)
Beta-Cholestanol, Zymostanol, 5alpha-Cholestanol

>  <Target> (476)
Others

>  <Form> (476)
free base

>  <URL> (476)
http://selleckchem.com/products/dihydrocholesterol.html

>  <CAS Number> (476)
80-97-7

$$$$
KPT-9274.cdx
csChFnd80/07161817382D

 45 50  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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  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 14  1  0  0  0  0
 16 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
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 38  1  0  0  0  0
 38 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 23 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 23  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (477)
3976

>  <Formula> (477)
C35H29F3N4O3

>  <MolWeight> (477)
610.6249696

>  <Item Name> (477)
KPT-9274

>  <Catalog Number> (477)
S8444

>  <Synonyms> (477)
N/A

>  <Target> (477)
NAMPT,PAK

>  <Form> (477)
free base

>  <URL> (477)
http://selleckchem.com/products/kpt-9274.html

>  <CAS Number> (477)
1643913-93-2

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/07161817382D

  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> (478)
3979

>  <Formula> (478)
C3H8ClNO2S

>  <MolWeight> (478)
157.61912

>  <Item Name> (478)
L-Cysteine HCl

>  <Catalog Number> (478)
S4815

>  <Synonyms> (478)
N/A

>  <Target> (478)
Others

>  <Form> (478)
hydrochloride 

>  <URL> (478)
http://selleckchem.com/products/l-cysteine-hcl.html

>  <CAS Number> (478)
52-89-1

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/07161817382D

 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> (479)
3998

>  <Formula> (479)
C8H12NO7P

>  <MolWeight> (479)
265.157141

>  <Item Name> (479)
Pyridoxal 5-phosphate monohydrate

>  <Catalog Number> (479)
S4871

>  <Synonyms> (479)
N/A

>  <Target> (479)
Vitamin

>  <Form> (479)
hydrate 

>  <URL> (479)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

>  <CAS Number> (479)
 41468-25-1

$$$$
S4894 D-Glucurone.cdx
csChFnd80/07161817382D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    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
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (480)
4008

>  <Formula> (480)
C6H8O6

>  <MolWeight> (480)
176.12412

>  <Item Name> (480)
D-Glucurone

>  <Catalog Number> (480)
S4894

>  <Synonyms> (480)
N/A

>  <Target> (480)
Others

>  <Form> (480)
free base

>  <URL> (480)
http://selleckchem.com/products/d-glucurone.html

>  <CAS Number> (480)
32449-92-6

$$$$
