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>  <Mol_ID> (1)
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Elesclomol (STA-4783)

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S1052

>  <Synonyms> (1)
STA-4783

>  <Target> (1)
HSP

>  <Form> (1)
Free Base

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

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

$$$$
NVP-AUY922 .cdx
csChFnd80/10101813192D

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>  <Mol_ID> (2)
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C26H31N3O5

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>  <Item Name> (2)
Luminespib (AUY-922, NVP-AUY922)

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S1069

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VER-52296

>  <Target> (2)
HSP

>  <Form> (2)
Free Base

>  <URL> (2)
http://www.selleckchem.com/products/NVP-AUY922.html

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

$$$$
LY315920.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (3)
82

>  <Formula> (3)
C21H20N2O5

>  <MolWeight> (3)
380.3939

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (4)
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>  <Formula> (4)
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S1137

>  <Synonyms> (4)
N/A

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Others

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Free Base

>  <URL> (4)
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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
csChFnd80/10101813192D

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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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (7)
123

>  <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
csChFnd80/10101813192D

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S1185

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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
csChFnd80/10101813192D

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135

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C17H19N5

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Anastrozole

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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
csChFnd80/10101813192D

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143

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Cladribine

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Leustatin

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DNA/RNA Synthesis

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Free Base

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

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

$$$$
Dutasteride.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (11)
145

>  <Formula> (11)
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>  <MolWeight> (11)
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Dutasteride

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (12)
150

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

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S1210

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

>  <Target> (12)
DHFR

>  <Form> (12)
Free Base

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

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

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/10101813192D

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163

>  <Formula> (13)
C28H28ClNO4S

>  <MolWeight> (13)
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>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (14)
167

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (15)
172

>  <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
csChFnd80/10101813192D

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 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (16)
177

>  <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
csChFnd80/10101813192D

 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)
189

>  <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
csChFnd80/10101813192D

 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)
199

>  <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
csChFnd80/10101813192D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
207

>  <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
csChFnd80/10101813192D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
211

>  <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
csChFnd80/10101813192D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (21)
214

>  <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

$$$$

csChFnd80/10101813192D

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M  END
>  <Mol_ID> (22)
217

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (23)
222

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (24)
224

>  <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
csChFnd80/10101813192D

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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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  8 20  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)
226

>  <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
csChFnd80/10101813192D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  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
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  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)
232

>  <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
csChFnd80/10101813192D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (27)
238

>  <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
csChFnd80/10101813192D

 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)
245

>  <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
csChFnd80/10101813192D

 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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M  END
>  <Mol_ID> (29)
246

>  <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
csChFnd80/10101813192D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    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)
250

>  <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
csChFnd80/10101813192D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (31)
255

>  <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
csChFnd80/10101813192D

 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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    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (32)
258

>  <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
csChFnd80/10101813192D

 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
   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    5.3324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0402    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.4481    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
  7 20  2  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 22  1  0  0  0  0
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 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (33)
267

>  <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
csChFnd80/10101813192D

 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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    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (34)
270

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (35)
282

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (36)
284

>  <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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/10101813192D

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>  <Mol_ID> (37)
287

>  <Formula> (37)
C37H48N4O5

>  <MolWeight> (37)
628.80082

>  <Item Name> (37)
Lopinavir (ABT-378)

>  <Catalog Number> (37)
S1380

>  <Synonyms> (37)
ABT-378

>  <Target> (37)
HIV Protease

>  <Form> (37)
Free Base

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

>  <CAS Number> (37)
192725-17-0

$$$$
Nafamostat mesylate.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (38)
293

>  <Formula> (38)
C21H25N5O8S2

>  <MolWeight> (38)
539.5819

>  <Item Name> (38)
Nafamostat mesylate

>  <Catalog Number> (38)
S1386

>  <Synonyms> (38)
Futhan, FUT-175

>  <Target> (38)
Proteasome

>  <Form> (38)
Dimesylate

>  <URL> (38)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (38)
82956-11-4

$$$$
Omeprazole.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (39)
295

>  <Formula> (39)
C17H19N3O3S

>  <MolWeight> (39)
345.41606

>  <Item Name> (39)
Omeprazole (Prilosec)

>  <Catalog Number> (39)
S1389

>  <Synonyms> (39)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (39)
Proton Pump, ATPase

>  <Form> (39)
Free Base

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

>  <CAS Number> (39)
73590-58-6

$$$$
Trilostane.cdx
csChFnd80/10101813192D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 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
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 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
>  <Mol_ID> (40)
305

>  <Formula> (40)
C20H27NO3

>  <MolWeight> (40)
329.43328

>  <Item Name> (40)
Trilostane

>  <Catalog Number> (40)
S1404

>  <Synonyms> (40)
Vetoryl

>  <Target> (40)
Dehydrogenase

>  <Form> (40)
Free Base

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

>  <CAS Number> (40)
13647-35-3

$$$$
S3003 Dinoprostone.cdx
csChFnd80/10101813192D

 25 25  0  0  0  0  0  0  0  0999 V2000
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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
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
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 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (41)
311

>  <Formula> (41)
C20H32O5

>  <MolWeight> (41)
352.46508

>  <Item Name> (41)
Dinoprostone

>  <Catalog Number> (41)
S3003

>  <Form> (41)
free base

>  <CAS Number> (41)
363-24-6

$$$$
Repaglinide.cdx
csChFnd80/10101813192D

 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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 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (42)
316

>  <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
csChFnd80/10101813192D

 18 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (43)
317

>  <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
csChFnd80/10101813192D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (44)
318

>  <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
csChFnd80/10101813192D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (45)
319

>  <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
csChFnd80/10101813192D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  8  1  1  0  0  0
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  4 10  1  1  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (46)
323

>  <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
csChFnd80/10101813192D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 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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M  END
>  <Mol_ID> (47)
327

>  <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
csChFnd80/10101813192D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (48)
328

>  <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
csChFnd80/10101813192D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Zonegran

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Sodium Channel

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Free Base

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

>  <CAS Number> (49)
68291-97-4

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Farnesyltransferase, Ras

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http://www.selleckchem.com/products/Tipifarnib(R115777).html

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192185-72-1

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N/A 

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PDE

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Free Base

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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)
345

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (54)
351

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (55)
358

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (56)
371

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (57)
372

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (58)
374

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (59)
375

>  <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
csChFnd80/10101813192D

 30 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (60)
377

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (61)
402

>  <Formula> (61)
C16H16N2O3S

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316.37484

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Febuxostat (Uloric)

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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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (62)
403

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (63)
404

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (64)
407

>  <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
csChFnd80/10101813192D

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   14.0079    1.2573    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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M  END
>  <Mol_ID> (65)
433

>  <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
csChFnd80/10101813192D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (66)
449

>  <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
csChFnd80/10101813192D

 18 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (67)
453

>  <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
csChFnd80/10101813192D

 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
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M  END
>  <Mol_ID> (68)
458

>  <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
csChFnd80/10101813192D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (69)
464

>  <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
csChFnd80/10101813192D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (70)
466

>  <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
csChFnd80/10101813192D

 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)
467

>  <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
csChFnd80/10101813192D

 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
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    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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)
468

>  <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
csChFnd80/10101813192D

 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)
477

>  <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
csChFnd80/10101813192D

 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
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   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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)
479

>  <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
csChFnd80/10101813192D

 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
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 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)
481

>  <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
csChFnd80/10101813192D

 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
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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
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 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
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
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 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)
489

>  <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
csChFnd80/10101813192D

 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)
492

>  <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
csChFnd80/10101813192D

 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)
493

>  <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
csChFnd80/10101813192D

 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
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    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)
502

>  <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
csChFnd80/10101813192D

 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)
508

>  <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
csChFnd80/10101813192D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (81)
512

>  <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
csChFnd80/10101813192D

 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)
515

>  <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
csChFnd80/10101813192D

 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)
516

>  <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
csChFnd80/10101813192D

 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)
523

>  <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
csChFnd80/10101813192D

 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)
528

>  <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
csChFnd80/10101813192D

 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)
530

>  <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
csChFnd80/10101813192D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (87)
535

>  <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
csChFnd80/10101813192D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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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
  2 11  1  6  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
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  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (88)
551

>  <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
csChFnd80/10101813192D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (89)
552

>  <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
csChFnd80/10101813192D

 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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M  END
>  <Mol_ID> (90)
553

>  <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
csChFnd80/10101813192D

 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
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  3  6  2  0  0  0  0
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  9  3  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (91)
555

>  <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
csChFnd80/10101813192D

 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
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M  END
>  <Mol_ID> (92)
556

>  <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
csChFnd80/10101813192D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (93)
566

>  <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
csChFnd80/10101813192D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (94)
573

>  <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
csChFnd80/10101813192D

 35 35  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (95)
576

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (96)
578

>  <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
csChFnd80/10101813192D

 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)
579

>  <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
csChFnd80/10101813192D

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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)
595

>  <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
csChFnd80/10101813192D

 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)
606

>  <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
csChFnd80/10101813192D

 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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 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (100)
607

>  <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
csChFnd80/10101813192D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (101)
608

>  <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
csChFnd80/10101813192D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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  4 22  1  1  0  0  0
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  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (102)
616

>  <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
csChFnd80/10101813192D

 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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    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
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  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
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 27 47  1  6  0  0  0
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 29 50  1  6  0  0  0
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 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (103)
617

>  <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
csChFnd80/10101813192D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (104)
618

>  <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
csChFnd80/10101813192D

 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)
621

>  <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
csChFnd80/10101813192D

 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)
622

>  <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
csChFnd80/10101813192D

 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)
629

>  <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
csChFnd80/10101813192D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (108)
630

>  <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
csChFnd80/10101813192D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (109)
631

>  <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
csChFnd80/10101813192D

 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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Free Base

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50-70-4 

$$$$
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csChFnd80/10101813192D

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P450

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480-41-1

$$$$
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$$$$
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PDE

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85416-73-5

$$$$
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csChFnd80/10101813192D

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162401-32-3

$$$$
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$$$$
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>  <Mol_ID> (116)
668

>  <Formula> (116)
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>  <MolWeight> (116)
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S2154

>  <Synonyms> (116)
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
csChFnd80/10101813192D

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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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>  <Catalog Number> (117)
S2187

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (118)
710

>  <Formula> (118)
C22H18O11

>  <MolWeight> (118)
458.37172

>  <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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csChFnd80/10101813192D

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>  <Mol_ID> (119)
714

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (120)
718

>  <Formula> (120)
C15H10O5

>  <MolWeight> (120)
270.2369

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (121)
722

>  <Formula> (121)
C15H10O5

>  <MolWeight> (121)
270.2369

>  <Item Name> (121)
Baicalein

>  <Catalog Number> (121)
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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (122)
733

>  <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
csChFnd80/10101813192D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (123)
745

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (124)
746

>  <Formula> (124)
C30H46O4

>  <MolWeight> (124)
470.68384

>  <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
csChFnd80/10101813192D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 18 26  1  1  0  0  0
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  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
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M  END
>  <Mol_ID> (125)
752

>  <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
csChFnd80/10101813192D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (126)
756

>  <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
csChFnd80/10101813192D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  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
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 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
M  END
>  <Mol_ID> (127)
760

>  <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
csChFnd80/10101813192D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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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
csChFnd80/10101813192D

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C15H10O6

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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
csChFnd80/10101813192D

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766

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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
csChFnd80/10101813192D

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>  <Mol_ID> (131)
767

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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
csChFnd80/10101813192D

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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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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)
775

>  <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
csChFnd80/10101813192D

 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)
780

>  <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
csChFnd80/10101813192D

 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)
783

>  <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
csChFnd80/10101813192D

 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)
786

>  <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
csChFnd80/10101813192D

 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)
787

>  <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
csChFnd80/10101813192D

 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)
796

>  <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
csChFnd80/10101813192D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (138)
799

>  <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
csChFnd80/10101813192D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (139)
805

>  <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
csChFnd80/10101813192D

 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)
834

>  <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
csChFnd80/10101813192D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (141)
837

>  <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
csChFnd80/10101813192D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (142)
840

>  <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
csChFnd80/10101813192D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  6  0  0  0
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  5 10  1  1  0  0  0
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (143)
841

>  <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
csChFnd80/10101813192D

 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
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  8  1  0  0  0  0
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 13  7  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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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
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 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
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (144)
842

>  <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
csChFnd80/10101813192D

 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
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (145)
849

>  <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
csChFnd80/10101813192D

 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
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    4.8927    0.0000 C   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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  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (146)
853

>  <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
csChFnd80/10101813192D

 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
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    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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   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   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
   15.7553    5.5368    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)
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C23H39ClN6O7S

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Vardenafil Hydrochloride Trihydrate (Vivanza

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S2515

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Levitra 

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PDE

>  <Form> (147)
Hydrochloride trihydrate

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

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

$$$$
untitled.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (148)
880

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C19H18ClN3O5S

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435.88132

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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
csChFnd80/10101813192D

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>  <Mol_ID> (149)
887

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C5H10N2O3

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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
csChFnd80/10101813192D

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>  <Mol_ID> (150)
902

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (151)
907

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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
csChFnd80/10101813192D

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>  <Mol_ID> (152)
915

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C6H5NO2

>  <MolWeight> (152)
123.1094

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

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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
csChFnd80/10101813192D

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HSP

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908112-43-6

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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
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PPAR

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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
csChFnd80/10101813192D

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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
csChFnd80/10101813192D

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DPP-4

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http://www.selleckchem.com/products/linagliptin-bi-1356.html

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668270-12-0

$$$$
Aspartame.cdx
csChFnd80/10101813192D

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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
csChFnd80/10101813192D

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Others

>  <Form> (169)
Free Base

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

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

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (170)
1067

>  <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
csChFnd80/10101813192D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (171)
1069

>  <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
csChFnd80/10101813192D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (172)
1076

>  <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
csChFnd80/10101813192D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (173)
1078

>  <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
csChFnd80/10101813192D

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53-84-9

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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

$$$$
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Samsca 

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Estrogen/progestogen Receptor

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http://www.selleckchem.com/products/tolvaptan-opc-41061.html

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150683-30-0

$$$$
Genipin.cdx
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http://www.selleckchem.com/products/genipin.html

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6902-77-8

$$$$
Gliclazide.cdx
csChFnd80/10101813192D

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Potassium Channel

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21187-98-4

$$$$
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M  END
>  <Mol_ID> (179)
1096

>  <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
csChFnd80/10101813192D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
1100

>  <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
csChFnd80/10101813192D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (181)
1106

>  <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
csChFnd80/10101813192D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (182)
1107

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (183)
1115

>  <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
csChFnd80/10101813192D

 44 47  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (184)
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912999-49-6

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HSP

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888216-25-9

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

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

$$$$
Rimonabant.cdx
csChFnd80/10101813192D

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1186

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C22H21Cl3N4O

>  <MolWeight> (193)
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Rimonabant (SR141716)

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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
csChFnd80/10101813192D

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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
csChFnd80/10101813192D

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>  <Mol_ID> (195)
1200

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (196)
1213

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (197)
1216

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C23H35NaO7

>  <MolWeight> (197)
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>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (198)
1220

>  <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
csChFnd80/10101813192D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (199)
1227

>  <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
csChFnd80/10101813192D

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>  <Mol_ID> (200)
1231

>  <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
csChFnd80/10101813192D

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    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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 10  7  1  6  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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
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 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
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 30 31  1  0  0  0  0
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 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (201)
1233

>  <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
csChFnd80/10101813192D

 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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  6  1  1  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)
1236

>  <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
csChFnd80/10101813192D

 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
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  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)
1251

>  <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
csChFnd80/10101813192D

 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
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    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
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
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 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)
1258

>  <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
csChFnd80/10101813192D

 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)
1261

>  <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
csChFnd80/10101813192D

 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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    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  1  0  0  0  0
  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (206)
1279

>  <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
csChFnd80/10101813192D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (207)
1282

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (208)
1284

>  <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
csChFnd80/10101813192D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (209)
1302

>  <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
csChFnd80/10101813192D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (210)
1320

>  <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
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (216)
1414

>  <Formula> (216)
C8H8Cl3N3O4S2

>  <MolWeight> (216)
380.65582

>  <Item Name> (216)
Trichlormethiazide (Achletin)

>  <Catalog Number> (216)
S1667

>  <Synonyms> (216)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (216)
Others

>  <Form> (216)
Free Base

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

>  <CAS Number> (216)
133-67-5

$$$$
Linezolid.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (217)
1423

>  <Formula> (217)
C23H23N7O5

>  <MolWeight> (217)
477.47262

>  <Item Name> (217)
Pralatrexate(Folotyn)

>  <Catalog Number> (217)
S1497

>  <Synonyms> (217)
Folotyn

>  <Target> (217)
DHFR

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (217)
146464-95-1

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (218)
1442

>  <Formula> (218)
C24H36O5

>  <MolWeight> (218)
404.53964

>  <Item Name> (218)
Lovastatin (Mevacor)

>  <Catalog Number> (218)
S2061

>  <Synonyms> (218)
N/A

>  <Target> (218)
HMG-CoA Reductase

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (218)
75330-75-5

$$$$
Tiopronin.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (219)
1443

>  <Formula> (219)
C5H9NO3S

>  <MolWeight> (219)
163.19486

>  <Item Name> (219)
Tiopronin (Thiola)

>  <Catalog Number> (219)
S2062

>  <Synonyms> (219)
N/A

>  <Target> (219)
ROS

>  <Form> (219)
Free Base

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

>  <CAS Number> (219)
1953-02-2

$$$$
Balofloxacin.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (220)
1445

>  <Formula> (220)
C20H24FN3O4

>  <MolWeight> (220)
389.4206632

>  <Item Name> (220)
Balofloxacin

>  <Catalog Number> (220)
S2064

>  <Synonyms> (220)
N/A

>  <Target> (220)
Topoisomerase

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/balofloxacin.html

>  <CAS Number> (220)
127294-70-6

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/10101813192D

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 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (221)
1450

>  <Formula> (221)
C18H20ClN3O3S

>  <MolWeight> (221)
393.8877

>  <Item Name> (221)
Rosiglitazone HCl

>  <Catalog Number> (221)
S2075

>  <Synonyms> (221)
N/A

>  <Target> (221)
PPAR

>  <Form> (221)
HCl

>  <URL> (221)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (221)
302543-62-0

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/10101813192D

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  4  5  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (222)
1451

>  <Formula> (222)
C21H31N3O5

>  <MolWeight> (222)
405.48794

>  <Item Name> (222)
Lisinopril (Zestril)

>  <Catalog Number> (222)
S2076

>  <Synonyms> (222)
Prinivil

>  <Target> (222)
RAAS

>  <Form> (222)
Free Base

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

>  <CAS Number> (222)
83915-83-7

$$$$
Atorvastatin calcium.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (223)
1452

>  <Formula> (223)
C66H68CaF2N4O10

>  <MolWeight> (223)
1155.3417264

>  <Item Name> (223)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (223)
S2077

>  <Synonyms> (223)
N/A

>  <Target> (223)
HMG-CoA Reductase

>  <Form> (223)
Calcium 

>  <URL> (223)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (223)
134523-03-8

$$$$
Moexipril hydrochloride.cdx
csChFnd80/10101813192D

 37 38  0  0  0  0  0  0  0  0999 V2000
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 14  5  1  0  0  0  0
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 24 33  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (224)
1454

>  <Formula> (224)
C27H35ClN2O7

>  <MolWeight> (224)
535.029

>  <Item Name> (224)
Moexipril HCl

>  <Catalog Number> (224)
S2079

>  <Synonyms> (224)
N/A

>  <Target> (224)
RAAS

>  <Form> (224)
Hydrochloride

>  <URL> (224)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (224)
82586-52-5

$$$$
Fosinopril sodium.cdx
csChFnd80/10101813192D

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 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (225)
1461

>  <Formula> (225)
C30H45NNaO7P

>  <MolWeight> (225)
585.644331

>  <Item Name> (225)
Fosinopril sodium (Monopril)

>  <Catalog Number> (225)
S2095

>  <Synonyms> (225)
N/A

>  <Target> (225)
RAAS

>  <Form> (225)
Sodium Salt

>  <URL> (225)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (225)
88889-14-9

$$$$
Bexarotene.cdx
csChFnd80/10101813192D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 13  4  1  0  0  0  0
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M  END
>  <Mol_ID> (226)
1463

>  <Formula> (226)
C24H28O2

>  <MolWeight> (226)
348.47792

>  <Item Name> (226)
Bexarotene

>  <Catalog Number> (226)
S2098

>  <Synonyms> (226)
N/A

>  <Target> (226)
Retinoid Receptor

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/bexarotene.html

>  <CAS Number> (226)
153559-49-0

$$$$
Temocapril hydrochloride.cdx
csChFnd80/10101813192D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 22 16  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (227)
1464

>  <Formula> (227)
C23H29ClN2O5S2

>  <MolWeight> (227)
513.06976

>  <Item Name> (227)
Temocapril HCl

>  <Catalog Number> (227)
S2099

>  <Synonyms> (227)
N/A

>  <Target> (227)
RAAS

>  <Form> (227)
Hydrochloride

>  <URL> (227)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (227)
110221-44-8

$$$$
Gabexate mesylate.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (228)
1466

>  <Formula> (228)
C17H27N3O7S

>  <MolWeight> (228)
417.47718

>  <Item Name> (228)
Gabexate mesylate

>  <Catalog Number> (228)
S2101

>  <Synonyms> (228)
N/A

>  <Target> (228)
Proteasome

>  <Form> (228)
Mesylate

>  <URL> (228)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (228)
56974-61-9

$$$$
Rasagiline mesylate.cdx
csChFnd80/10101813192D

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1467

>  <Formula> (229)
C13H17NO3S

>  <MolWeight> (229)
267.34398

>  <Item Name> (229)
Rasagiline mesylate

>  <Catalog Number> (229)
S2102

>  <Synonyms> (229)
N/A

>  <Target> (229)
MAO

>  <Form> (229)
Mesylate

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

>  <CAS Number> (229)
161735-79-1

$$$$
Vinpocetine.cdx
csChFnd80/10101813192D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (230)
1470

>  <Formula> (230)
C22H26N2O2

>  <MolWeight> (230)
350.45404

>  <Item Name> (230)
Vinpocetine (Cavinton)

>  <Catalog Number> (230)
S2110

>  <Synonyms> (230)
N/A

>  <Target> (230)
Sodium Channel

>  <Form> (230)
Free Base

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

>  <CAS Number> (230)
42971-09-5

$$$$
LORELCO (probucol).cdx
csChFnd80/10101813192D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (231)
1474

>  <Formula> (231)
C31H48O2S2

>  <MolWeight> (231)
516.84162

>  <Item Name> (231)
Probucol

>  <Catalog Number> (231)
S2119

>  <Synonyms> (231)
N/A

>  <Target> (231)
Others

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/probucol.html

>  <CAS Number> (231)
23288-49-5

$$$$
Roxithromycin.cdx
csChFnd80/10101813192D

 58 60  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (232)
1483

>  <Formula> (232)
C41H76N2O15

>  <MolWeight> (232)
837.04654

>  <Item Name> (232)
Roxithromycin (Roxl-150)

>  <Catalog Number> (232)
S2506

>  <Synonyms> (232)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (232)
Antifection

>  <Form> (232)
Free Base

>  <URL> (232)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

>  <CAS Number> (232)
80214-83-1

$$$$
Clevudine.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (233)
1492

>  <Formula> (233)
C10H13FN2O5

>  <MolWeight> (233)
260.2190232

>  <Item Name> (233)
Clevudine (Levovir)

>  <Catalog Number> (233)
S3001

>  <Synonyms> (233)
N/A

>  <Target> (233)
Others

>  <Form> (233)
Free Base

>  <URL> (233)
http://www.selleckchem.com/products/clevudine-levovir.html

>  <CAS Number> (233)
163252-36-6

$$$$
Niflumic acid.cdx
csChFnd80/10101813192D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (234)
1498

>  <Formula> (234)
C13H9F3N2O2

>  <MolWeight> (234)
282.2179696

>  <Item Name> (234)
Niflumic acid

>  <Catalog Number> (234)
S3018

>  <Synonyms> (234)
N/A

>  <Target> (234)
GABA Receptor

>  <Form> (234)
Free Base

>  <URL> (234)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (234)
4394-00-7

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/10101813192D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (235)
1501

>  <Formula> (235)
C25H35N3O6S

>  <MolWeight> (235)
505.6269

>  <Item Name> (235)
Amprenavir (Agenerase)

>  <Catalog Number> (235)
S1639

>  <Synonyms> (235)
Agenerase

>  <Target> (235)
HIV Protease

>  <Form> (235)
Free Base

>  <URL> (235)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (235)
161814-49-9

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/10101813192D

 46 48  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (236)
1502

>  <Formula> (236)
C29H43N3O8S

>  <MolWeight> (236)
593.73202

>  <Item Name> (236)
Darunavir Ethanolate (Prezista)

>  <Catalog Number> (236)
S1620

>  <Synonyms> (236)
Prezista, TMC114

>  <Target> (236)
HIV Protease

>  <Form> (236)
Ethanolate

>  <URL> (236)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (236)
635728-49-3

$$$$
LY 2484595.cdx
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>  <Mol_ID> (237)
1510

>  <Formula> (237)
C31H36F6N6O2

>  <MolWeight> (237)
638.6469592

>  <Item Name> (237)
Evacetrapib (LY2484595)

>  <Catalog Number> (237)
S2925

>  <Synonyms> (237)
N/A

>  <Target> (237)
CETP

>  <Form> (237)
Free Base

>  <URL> (237)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

>  <CAS Number> (237)
1186486-62-3

$$$$

csChFnd80/10101813192D

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>  <Mol_ID> (238)
1521

>  <Formula> (238)
C22H23ClKN6O

>  <MolWeight> (238)
462.00892

>  <Item Name> (238)
Losartan potassium

>  <Catalog Number> (238)
S1359

>  <Synonyms> (238)
Cozaar

>  <Target> (238)
RAAS

>  <Form> (238)
Potassium salt

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

>  <CAS Number> (238)
124750-99-8

$$$$
aicar.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (239)
1530

>  <Formula> (239)
C9H14N4O5

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258.23126

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AICAR (Acadesine)

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S1802

>  <Synonyms> (239)
AICAR, AICA-riboside

>  <Target> (239)
AMPK

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (239)
2627-69-2

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/10101813192D

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Cobicistat (GS-9350)

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>  <Synonyms> (240)
N/A

>  <Target> (240)
P450 (e.g. CYP17)

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

>  <CAS Number> (240)
1004316-88-4

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (241)
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>  <Formula> (241)
C25H26Cl3N7O

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>  <Item Name> (241)
CP-945598 HCl

>  <Catalog Number> (241)
S8012

>  <Synonyms> (241)
N/A

>  <Target> (241)
Cannabinoid Receptor

>  <Form> (241)
Hydrochloride

>  <URL> (241)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <CAS Number> (241)
686347-12-6

$$$$
GW 0742.cdx
csChFnd80/10101813192D

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PPAR

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Free Base

>  <URL> (242)
http://www.selleckchem.com/products/gw0742.html

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317318-84-6

$$$$
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P450

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Free Base

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http://www.selleckchem.com/products/pf-4981517.html

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1390637-82-7

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PF-04171426.cdx
csChFnd80/10101813192D

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UK-383367

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Procollagen C Proteinase

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Free Base

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http://www.selleckchem.com/products/uk-383367.html

>  <CAS Number> (244)
348622-88-8

$$$$
Lithocholic acid.cdx
csChFnd80/10101813192D

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Lithocholic acid

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FXR

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Free Base

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http://www.selleckchem.com/products/lithocholic-acid.html

>  <CAS Number> (245)
434-13-9

$$$$
Allylthiourea.cdx
csChFnd80/10101813192D

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

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109-57-9

$$$$
Avanafil.cdx
csChFnd80/10101813192D

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1568

>  <Formula> (247)
C23H26ClN7O3

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N/A

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PDE

>  <Form> (247)
Free Base

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>  <CAS Number> (247)
330784-47-9

$$$$
BENEMID (probenecid).cdx
csChFnd80/10101813192D

 19 19  0  0  0  0  0  0  0  0999 V2000
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   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (248)
1570

>  <Formula> (248)
C13H19NO4S

>  <MolWeight> (248)
285.35926

>  <Item Name> (248)
Probenecid (Benemid) 

>  <Catalog Number> (248)
S4022

>  <Synonyms> (248)
Probalan

>  <Target> (248)
TRPV

>  <Form> (248)
Free Base

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

>  <CAS Number> (248)
57-66-9

$$$$
sennoside A.cdx
csChFnd80/10101813192D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (249)
1572

>  <Formula> (249)
C42H38O20

>  <MolWeight> (249)
862.73912

>  <Item Name> (249)
Sennoside A

>  <Catalog Number> (249)
S4033

>  <Synonyms> (249)
N/A

>  <Target> (249)
Others

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/sennoside-a.html

>  <CAS Number> (249)
81-27-6

$$$$
Sodium picosulfate.cdx
csChFnd80/10101813192D

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.2605    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (250)
1574

>  <Formula> (250)
C18H13NNa2O8S2

>  <MolWeight> (250)
481.40726

>  <Item Name> (250)
Sodium Picosulfate

>  <Catalog Number> (250)
S4020

>  <Synonyms> (250)
Sodium Picosulphate

>  <Target> (250)
Others

>  <Form> (250)
Sodium Salt

>  <URL> (250)
http://www.selleckchem.com/products/sodium-picosulfate.html

>  <CAS Number> (250)
10040-45-6

$$$$
Tolcapone.cdx
csChFnd80/10101813192D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
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C14H11NO5

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Tolcapone

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S4021

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N/A

>  <Target> (251)
Transferase

>  <Form> (251)
Free Base

>  <URL> (251)
http://www.selleckchem.com/products/tolcapone.html

>  <CAS Number> (251)
134308-13-7

$$$$
methazolamide.cdx
csChFnd80/10101813192D

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C5H8N4O3S2

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Methazolamide

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S4039

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N/A

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Carbonic Anhydrase

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Free Base

>  <URL> (252)
http://www.selleckchem.com/products/methazolamide.html

>  <CAS Number> (252)
554-57-4

$$$$
JZL184.cdx
csChFnd80/10101813192D

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C27H24N2O9

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JZL184

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Lipase

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Free Base

>  <URL> (253)
http://www.selleckchem.com/products/jzl184.html

>  <CAS Number> (253)
1101854-58-3

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/10101813192D

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C25H32N4O7S

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>  <Item Name> (254)
Oprozomib (ONX 0912)

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S7049

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N/A

>  <Target> (254)
Proteasome

>  <Form> (254)
Free Base

>  <URL> (254)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

>  <CAS Number> (254)
935888-69-0

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/10101813192D

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SGLT

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Free Base

>  <URL> (255)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (255)
864070-44-0

$$$$
Vitamin D2.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (256)
1609

>  <Formula> (256)
C28H44O

>  <MolWeight> (256)
396.64836

>  <Item Name> (256)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (256)
S4035

>  <Synonyms> (256)
N/A

>  <Target> (256)
DNA/RNA Synthesis

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

>  <CAS Number> (256)
50-14-6

$$$$
WY 14643.cdx
csChFnd80/10101813192D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0332    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (257)
1620

>  <Formula> (257)
C14H14ClN3O2S

>  <MolWeight> (257)
323.79786

>  <Item Name> (257)
WY 14643 (Pirinixic Acid)

>  <Catalog Number> (257)
S8029

>  <Synonyms> (257)
N/A

>  <Target> (257)
PPAR

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

>  <CAS Number> (257)
50892-23-4

$$$$
Bisacodyl.cdx
csChFnd80/10101813192D

 27 29  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> (258)
1624

>  <Formula> (258)
C22H19NO4

>  <MolWeight> (258)
361.39056

>  <Item Name> (258)
Bisacodyl

>  <Catalog Number> (258)
S4047

>  <Synonyms> (258)
N/A

>  <Target> (258)
Others

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/bisacodyl.html

>  <CAS Number> (258)
30652-11-0

$$$$
Carbimazole.cdx
csChFnd80/10101813192D

 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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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (259)
1625

>  <Formula> (259)
C7H10N2O2S

>  <MolWeight> (259)
186.2315

>  <Item Name> (259)
Carbimazole

>  <Catalog Number> (259)
S4048

>  <Synonyms> (259)
N/A

>  <Target> (259)
Others

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/carbimazole.html

>  <CAS Number> (259)
22232-54-8

$$$$
Sodium nitrite.cdx
csChFnd80/10101813192D

  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
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5979    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (260)
1634

>  <Formula> (260)
NNaO2

>  <MolWeight> (260)
68.99527

>  <Item Name> (260)
Sodium Nitrite

>  <Catalog Number> (260)
S4074

>  <Synonyms> (260)
N/A

>  <Target> (260)
Others

>  <Form> (260)
Sodium Salt

>  <URL> (260)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (260)
7632-00-0

$$$$
Mildronate.cdx
csChFnd80/10101813192D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1623    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (261)
1655

>  <Formula> (261)
C6H15N2O2+

>  <MolWeight> (261)
147.1955

>  <Item Name> (261)
Mildronate

>  <Catalog Number> (261)
S4130

>  <Synonyms> (261)
N/A

>  <Target> (261)
Hydroxylase

>  <Form> (261)
Free Base

>  <URL> (261)
https://www.selleckchem.com/products/mildronate.html

>  <CAS Number> (261)
76144-81-5

$$$$
GSK3787.cdx
csChFnd80/10101813192D

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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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PPAR

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Free Base

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https://www.selleckchem.com/products/gsk3787.html

>  <CAS Number> (262)
188591-46-0

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/10101813192D

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N/A

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MMP

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Free Base

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https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (263)
142880-36-2

$$$$
XL888.cdx
csChFnd80/10101813192D

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HSP (e.g. HSP90)

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Free Base

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https://www.selleckchem.com/products/xl888.html

>  <CAS Number> (264)
1149705-71-4

$$$$
Amprolium HCl.cdx
csChFnd80/10101813192D

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S4144

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Vitamin

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Hydrochloride

>  <URL> (265)
http://www.selleckchem.com/products/amprolium-hcl.html

>  <CAS Number> (265)
137-88-2

$$$$
ONX-0914 (PR-957).cdx
csChFnd80/10101813192D

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>  <Mol_ID> (266)
1702

>  <Formula> (266)
C31H40N4O7

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580.6719

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ONX-0914 (PR-957)

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S7172

>  <Synonyms> (266)
N/A

>  <Target> (266)
Proteasome

>  <Form> (266)
Free Base

>  <URL> (266)
http://www.selleckchem.com/products/onx-0914-pr-957.html

>  <CAS Number> (266)
960374-59-8

$$$$
Chlorpropamide.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (267)
1715

>  <Formula> (267)
C10H13ClN2O3S

>  <MolWeight> (267)
276.73982

>  <Item Name> (267)
Chlorpropamide

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S4166

>  <Synonyms> (267)
N/A

>  <Target> (267)
Others

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/chlorpropamide.html

>  <CAS Number> (267)
94-20-2

$$$$
Chlorzoxazone.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (268)
1718

>  <Formula> (268)
C7H4ClNO2

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169.56516

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Chlorzoxazone

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S4155

>  <Synonyms> (268)
N/A

>  <Target> (268)
P450 (e.g. CYP17)

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/chlorzoxazone.html

>  <CAS Number> (268)
95-25-0

$$$$
Clofazimine.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (269)
1723

>  <Formula> (269)
C27H22Cl2N4

>  <MolWeight> (269)
473.39638

>  <Item Name> (269)
Clofazimine

>  <Catalog Number> (269)
S4107

>  <Synonyms> (269)
N/A

>  <Target> (269)
Phospholipase (e.g. PLA)

>  <Form> (269)
Free Base

>  <URL> (269)
http://www.selleckchem.com/products/clofazimine.html

>  <CAS Number> (269)
2030-63-9

$$$$
Dexlansoprazole.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (270)
1730

>  <Formula> (270)
C16H14F3N3O2S

>  <MolWeight> (270)
369.3614696

>  <Item Name> (270)
Dexlansoprazole

>  <Catalog Number> (270)
S4099

>  <Synonyms> (270)
N/A

>  <Target> (270)
Proton Pump

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/dexlansoprazole.html

>  <CAS Number> (270)
138530-94-6

$$$$
Doxofylline.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (271)
1731

>  <Formula> (271)
C11H14N4O4

>  <MolWeight> (271)
266.25326

>  <Item Name> (271)
Doxofylline

>  <Catalog Number> (271)
S4164

>  <Synonyms> (271)
N/A

>  <Target> (271)
PDE

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/doxofylline.html

>  <CAS Number> (271)
69975-86-6

$$$$
isovaleramide.cdx
csChFnd80/10101813192D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (272)
1736

>  <Formula> (272)
C5H11NO

>  <MolWeight> (272)
101.14694

>  <Item Name> (272)
Isovaleramide

>  <Catalog Number> (272)
S4116

>  <Synonyms> (272)
N/A

>  <Target> (272)
Dehydrogenase

>  <Form> (272)
Free Base

>  <URL> (272)
http://www.selleckchem.com/products/isovaleramide.html

>  <CAS Number> (272)
541-46-8

$$$$
AGI5198.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (273)
1757

>  <Formula> (273)
C27H31FN4O2

>  <MolWeight> (273)
462.5590432

>  <Item Name> (273)
AGI-5198

>  <Catalog Number> (273)
S7185

>  <Synonyms> (273)
IDH-C35

>  <Target> (273)
Dehydrogenase

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/agi-5198.html

>  <CAS Number> (273)
1355326-35-0

$$$$
D-Phenylalanine.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (274)
1777

>  <Formula> (274)
C9H11NO2

>  <MolWeight> (274)
165.18914

>  <Item Name> (274)
D-Phenylalanine

>  <Catalog Number> (274)
S4153

>  <Synonyms> (274)
N/A

>  <Target> (274)
Others

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/d-phenylalanine.html

>  <CAS Number> (274)
673-06-3

$$$$
NLG-919.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (275)
1783

>  <Formula> (275)
C18H22N2O

>  <MolWeight> (275)
282.38008

>  <Item Name> (275)
NLG919

>  <Catalog Number> (275)
S7111

>  <Synonyms> (275)
N/A

>  <Target> (275)
IDO

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/nlg919.html

>  <CAS Number> (275)
1402836-58-1

$$$$
teriflunomide.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (276)
1790

>  <Formula> (276)
C12H9F3N2O2

>  <MolWeight> (276)
270.2072696

>  <Item Name> (276)
Teriflunomide

>  <Catalog Number> (276)
S4169

>  <Synonyms> (276)
N/A

>  <Target> (276)
Dehydrogenase,Immunology & Inflammation

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/teriflunomide.html

>  <CAS Number> (276)
108605-62-5

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (277)
1806

>  <Formula> (277)
C15H21ClN2O2

>  <MolWeight> (277)
296.79244

>  <Item Name> (277)
Fenspiride HCl 
Fenspiride HCl

>  <Catalog Number> (277)
S4090

>  <Synonyms> (277)
N/A

>  <Target> (277)
Phospholipase (e.g. PLA)

>  <Form> (277)
Hydrochloride

>  <URL> (277)
http://www.selleckchem.com/products/Fenspiride-hcl.html

>  <CAS Number> (277)
5053-08-7, 5053-06-5(free base)

$$$$
halobetasol propionate .cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (278)
1810

>  <Formula> (278)
C25H31ClF2O5

>  <MolWeight> (278)
484.9604464

>  <Item Name> (278)
Halobetasol Propionate

>  <Catalog Number> (278)
S4089

>  <Synonyms> (278)
N/A

>  <Target> (278)
Phospholipase (e.g. PLA)

>  <Form> (278)
Free Base

>  <URL> (278)
http://www.selleckchem.com/products/halobetasol-propionate.html

>  <CAS Number> (278)
66852-54-8

$$$$
E-64.cdx
csChFnd80/10101813192D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (279)
1819

>  <Formula> (279)
C15H27N5O5

>  <MolWeight> (279)
357.40538

>  <Item Name> (279)
E-64

>  <Catalog Number> (279)
S7379

>  <Synonyms> (279)
N/A

>  <Target> (279)
Cysteine Protease

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (279)
66701-25-5

$$$$
Vitamin A palmitate.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (280)
1831

>  <Formula> (280)
C36H60O2

>  <MolWeight> (280)
524.8604

>  <Item Name> (280)
Vitamin A Palmitate

>  <Catalog Number> (280)
S4126

>  <Synonyms> (280)
N/A

>  <Target> (280)
Others

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

>  <CAS Number> (280)
79-81-2 

$$$$
Voglibose.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (281)
1832

>  <Formula> (281)
C10H21NO7

>  <MolWeight> (281)
267.27624

>  <Item Name> (281)
Voglibose

>  <Catalog Number> (281)
S4101

>  <Synonyms> (281)
N/A

>  <Target> (281)
Others

>  <Form> (281)
Free Base

>  <URL> (281)
http://www.selleckchem.com/products/voglibose.html

>  <CAS Number> (281)
83480-29-9

$$$$
Benzbromarone .cdx
csChFnd80/10101813192D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  8 13  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (282)
1836

>  <Formula> (282)
C17H12Br2O3

>  <MolWeight> (282)
424.08338

>  <Item Name> (282)
Benzbromarone

>  <Catalog Number> (282)
S4221

>  <Synonyms> (282)
N/A

>  <Target> (282)
P450 (e.g. CYP17)

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/benzbromarone.html

>  <CAS Number> (282)
3562-84-3

$$$$
Bezafibrate .cdx
csChFnd80/10101813192D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (283)
1841

>  <Formula> (283)
C19H20ClNO4

>  <MolWeight> (283)
361.8194

>  <Item Name> (283)
Bezafibrate

>  <Catalog Number> (283)
S4159

>  <Synonyms> (283)
N/A

>  <Target> (283)
PPAR

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/bezafibrate.html

>  <CAS Number> (283)
41859-67-0

$$$$
Clofibric acid.cdx
csChFnd80/10101813192D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (284)
1845

>  <Formula> (284)
C10H11ClO3

>  <MolWeight> (284)
214.64554

>  <Item Name> (284)
Clofibric acid

>  <Catalog Number> (284)
S4207

>  <Synonyms> (284)
N/A

>  <Target> (284)
PPAR

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/clofibric-acid.html

>  <CAS Number> (284)
882-09-7

$$$$
Cysteamine HCl.cdx
csChFnd80/10101813192D

  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> (285)
1846

>  <Formula> (285)
C2H8ClNS

>  <MolWeight> (285)
113.60962

>  <Item Name> (285)
Cysteamine HCl

>  <Catalog Number> (285)
S4206

>  <Synonyms> (285)
N/A

>  <Target> (285)
Others

>  <Form> (285)
Hydrochloride

>  <URL> (285)
http://www.selleckchem.com/products/cysteamine-hcl.html

>  <CAS Number> (285)
156-57-0

$$$$
mevastatin.cdx
csChFnd80/10101813192D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (286)
1853

>  <Formula> (286)
C23H34O5

>  <MolWeight> (286)
390.51306

>  <Item Name> (286)
Mevastatin

>  <Catalog Number> (286)
S4223

>  <Synonyms> (286)
N/A

>  <Target> (286)
HMG-CoA Reductase

>  <Form> (286)
Free Base

>  <URL> (286)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (286)
73573-88-3

$$$$
S4246.cdx
csChFnd80/10101813192D

 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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    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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> (287)
1873

>  <Formula> (287)
C9H12ClNR

>  <MolWeight> (287)
169.65128

>  <Item Name> (287)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (287)
S4246

>  <Synonyms> (287)
N/A

>  <Target> (287)
MAO

>  <Form> (287)
Hydrochloride

>  <URL> (287)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (287)
4548-34-9

$$$$
GW501516.cds
csChFnd80/10101813192D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (288)
1886

>  <Formula> (288)
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N/A

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PPAR¦Ä

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free base

>  <URL> (288)
http://selleckchem.com/products/.html

>  <CAS Number> (288)
317318-70-0

$$$$
Daidzin.cdx
csChFnd80/10101813192D

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1891

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C21H20O9

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Daidzin

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S2289

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N/A

>  <Target> (289)
Others

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/Daidzin.html

>  <CAS Number> (289)
552-66-9

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/10101813192D

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1901

>  <Formula> (290)
C23H32Cl3N3O

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472.87868

>  <Item Name> (290)
Quinacrine 2HCl

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S4255

>  <Synonyms> (290)
N/A

>  <Target> (290)
Phospholipase (e.g. PLA)

>  <Form> (290)
Dihydrochloride

>  <URL> (290)
http://www.selleckchem.com/products/quinacrine-2hcl.html

>  <CAS Number> (290)
69-05-6

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/10101813192D

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1917

>  <Formula> (291)
C15H14O3

>  <MolWeight> (291)
242.26986

>  <Item Name> (291)
Beta-Lapachone

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S7261

>  <Synonyms> (291)
¦Â-Lapachone, ARQ-501

>  <Target> (291)
Topoisomerase

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/beta-lapachone.html

>  <CAS Number> (291)
4707-32-8

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/10101813192D

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1920

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C12H11N3O

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PluriSIn #1 (NSC 14613)

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N/A

>  <Target> (292)
Dehydrogenase

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (292)
91396-88-2

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (293)
1936

>  <Formula> (293)
C24H27Cl2N5O

>  <MolWeight> (293)
472.41008

>  <Item Name> (293)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (293)
S7306

>  <Synonyms> (293)
BML-275,Compound C

>  <Target> (293)
AMPK

>  <Form> (293)
Dihydrochloride

>  <URL> (293)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (293)
1219168-18-9

$$$$
Tamibarotene.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (294)
2077

>  <Formula> (294)
C22H25NO3

>  <MolWeight> (294)
351.4388

>  <Item Name> (294)
Tamibarotene

>  <Catalog Number> (294)
S4260 

>  <Synonyms> (294)
N/A

>  <Target> (294)
Retinoid Receptor

>  <Form> (294)
Free Base

>  <URL> (294)
http://www.selleckchem.com/products/tamibarotene.html

>  <CAS Number> (294)
94497-51-5

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (295)
2086

>  <Formula> (295)
C36H53N7O6

>  <MolWeight> (295)
679.84932

>  <Item Name> (295)
Telaprevir (VX-950)

>  <Catalog Number> (295)
S1538

>  <Synonyms> (295)
LY-570310, MP-424

>  <Target> (295)
HCV Protease

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

>  <CAS Number> (295)
402957-28-2

$$$$
TTNPB.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (296)
2092

>  <Formula> (296)
C24H28O2

>  <MolWeight> (296)
348.47792

>  <Item Name> (296)
TTNPB

>  <Catalog Number> (296)
S4627 

>  <Synonyms> (296)
Ro 13-7410

>  <Target> (296)
Retinoid Receptor

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

>  <CAS Number> (296)
71441-28-6

$$$$
STF-118804.cdx
csChFnd80/10101813192D

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11137608-69-5

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940289-57-6

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Phospholipase (e.g. PLA)

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Free Base

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http://www.selleckchem.com/products/darapladib-sb-480848.html

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356057-34-6

$$$$
PF-04620110.cdx
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http://www.selleckchem.com/products/pf-04620110.html

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1109276-89-2

$$$$
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Proteasome

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Free Base

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1401223-22-0

$$$$
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csChFnd80/10101813192D

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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (313)
2239

>  <Formula> (313)
C8H11ClFNO2S

>  <MolWeight> (313)
239.6948432

>  <Item Name> (313)
AEBSF HCl

>  <Catalog Number> (313)
S7378

>  <Synonyms> (313)
N/A

>  <Target> (313)
Serine Protease

>  <Form> (313)
Hydrochloride

>  <URL> (313)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (313)
30827-99-7

$$$$
FH535.cdx
csChFnd80/10101813192D

 22 23  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    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
    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3373    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.4124    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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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (314)
2247

>  <Formula> (314)
C13H10Cl2N2O4S

>  <MolWeight> (314)
361.2005

>  <Item Name> (314)
FH535

>  <Catalog Number> (314)
S7484

>  <Synonyms> (314)
N/A

>  <Target> (314)
Wnt/beta-catenin

>  <Form> (314)
Free Base

>  <URL> (314)
http://www.selleckchem.com/products/fh535.html

>  <CAS Number> (314)
108409-83-2

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/10101813192D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
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 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 26  2  0  0  0  0
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 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (315)
2249

>  <Formula> (315)
C20H38N6O4R

>  <MolWeight> (315)
426.55352

>  <Item Name> (315)
Leupeptin Hemisulfate

>  <Catalog Number> (315)
S7380

>  <Synonyms> (315)
N/A

>  <Target> (315)
Serine Protease

>  <Form> (315)
Free Base

>  <URL> (315)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (315)
103476-89-7

$$$$
Meclofenoxate HCl.cdx
csChFnd80/10101813192D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (316)
2258

>  <Formula> (316)
C12H17Cl2NO3

>  <MolWeight> (316)
294.17428

>  <Item Name> (316)
Meclofenoxate (Centrophenoxine) HCl

>  <Catalog Number> (316)
S4280

>  <Synonyms> (316)
N/A

>  <Target> (316)
Transferase

>  <Form> (316)
Hydrochloride

>  <URL> (316)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

>  <CAS Number> (316)
3685-84-5

$$$$
Pepstatin A.cdx
csChFnd80/10101813192D

 48 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (317)
2260

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C34H63N5O9

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Pepstatin A

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S7381

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N/A

>  <Target> (317)
HIV Protease

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (317)
26305-03-3

$$$$
Nelfinavir mesylate .cdx
csChFnd80/10101813192D

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>  <Mol_ID> (318)
2264

>  <Formula> (318)
C33H49N3O7S2

>  <MolWeight> (318)
663.88806

>  <Item Name> (318)
Nelfinavir Mesylate

>  <Catalog Number> (318)
S4282

>  <Synonyms> (318)
N/A

>  <Target> (318)
HIV Protease

>  <Form> (318)
Mesylate

>  <URL> (318)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (318)
159989-65-8

$$$$
SB-3CT.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (319)
2271

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C15H14O3S2

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306.39986

>  <Item Name> (319)
SB-3CT

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S7430

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N/A

>  <Target> (319)
MMP

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (319)
292605-14-2

$$$$
PD 151746 .cdx
csChFnd80/10101813192D

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>  <Mol_ID> (320)
2283

>  <Formula> (320)
C11H8FNO2S

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PD 151746

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S7424

>  <Synonyms> (320)
N/A

>  <Target> (320)
Cysteine Protease

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/pd-151746.html

>  <CAS Number> (320)
179461-52-0

$$$$
Dicoumarol.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (321)
2290

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C19H12O6

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Dicoumarol

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S4299

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Dicumarol

>  <Target> (321)
Others

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (321)
66-76-2

$$$$
deltarasin.cdx
csChFnd80/10101813192D

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   13.4388    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (322)
2295

>  <Formula> (322)
C40H37N5O

>  <MolWeight> (322)
603.75468

>  <Item Name> (322)
Deltarasin

>  <Catalog Number> (322)
S7224

>  <Synonyms> (322)
N/A

>  <Target> (322)
PDE

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (322)
1440898-61-2

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/10101813192D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
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 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
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 22 27  1  0  0  0  0
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M  END
>  <Mol_ID> (323)
2300

>  <Formula> (323)
C20H18FN5O2

>  <MolWeight> (323)
379.3876232

>  <Item Name> (323)
HSP990 (NVP-HSP990)

>  <Catalog Number> (323)
S7097

>  <Synonyms> (323)
N/A

>  <Target> (323)
HSP (e.g. HSP90)

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (323)
934343-74-5

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/10101813192D

 86 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (324)
2302

>  <Formula> (324)
C64H110N6O16

>  <MolWeight> (324)
1219.5888

>  <Item Name> (324)
Aliskiren Hemifumarate

>  <Catalog Number> (324)
S2199

>  <Synonyms> (324)
N/A

>  <Target> (324)
RAAS

>  <Form> (324)
fumarate salt

>  <URL> (324)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (324)
173334-58-2

$$$$
Rosuvastatin calcium.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (325)
2316

>  <Formula> (325)
C44H54CaF2N6O12S2

>  <MolWeight> (325)
1001.1373664

>  <Item Name> (325)
Rosuvastatin Calcium

>  <Catalog Number> (325)
S2169

>  <Synonyms> (325)
ZD4522

>  <Target> (325)
HMG-CoA Reductase

>  <Form> (325)
Calcium salt

>  <URL> (325)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

>  <CAS Number> (325)
147098-20-2

$$$$
Lomitapide.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (326)
2325

>  <Formula> (326)
C39H37F6N3O2

>  <MolWeight> (326)
693.7203992

>  <Item Name> (326)
Lomitapide

>  <Catalog Number> (326)
S7635

>  <Synonyms> (326)
N/A

>  <Target> (326)
Others

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/lomitapide.html

>  <CAS Number> (326)
182431-12-5

$$$$
INCB024360.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (327)
2327

>  <Formula> (327)
C9H7ClFN5O2

>  <MolWeight> (327)
271.6355832

>  <Item Name> (327)
INCB024360 analogue

>  <Catalog Number> (327)
S7587

>  <Synonyms> (327)
N/A

>  <Target> (327)
IDO

>  <Form> (327)
Free Base

>  <URL> (327)
http://www.selleckchem.com/products/incb024360.html

>  <CAS Number> (327)
914471-09-3

$$$$
Heparin sodium.cdx
csChFnd80/10101813192D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (328)
2359

>  <Formula> (328)
C33H47N3O39R4S6-8

>  <MolWeight> (328)
1302.11298

>  <Item Name> (328)
Heparin sodium

>  <Catalog Number> (328)
S1346

>  <Synonyms> (328)
N/A

>  <Target> (328)
Others

>  <Form> (328)
Sodium salt

>  <URL> (328)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (328)
9041-08-1

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/10101813192D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  5  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> (329)
2364

>  <Formula> (329)
C14H16ClF2N3S

>  <MolWeight> (329)
331.8117464

>  <Item Name> (329)
(R)-Nepicastat HCl

>  <Catalog Number> (329)
S4926

>  <Synonyms> (329)
RS-25560-198 HCl

>  <Target> (329)
Hydroxylase

>  <Form> (329)
Hydrochloride

>  <URL> (329)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

>  <CAS Number> (329)
195881-94-8

$$$$
Obeticholic acid.cdx
csChFnd80/10101813192D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (330)
2380

>  <Formula> (330)
C26H44O4

>  <MolWeight> (330)
420.62516

>  <Item Name> (330)
Obeticholic Acid

>  <Catalog Number> (330)
S7660

>  <Synonyms> (330)
INT-747, 6-ECDCA

>  <Target> (330)
FXR

>  <Form> (330)
Free Base

>  <CAS Number> (330)
459789-99-2

$$$$
ACILAC (lactulose).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (331)
2388

>  <Formula> (331)
C12H22O11

>  <MolWeight> (331)
342.29648

>  <Item Name> (331)
Lactulose

>  <Catalog Number> (331)
S1511

>  <Synonyms> (331)
N/A

>  <Target> (331)
Others

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/Lactulose(Enulose).html

>  <CAS Number> (331)
4618-18-2

$$$$
Edoxaban.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (332)
2423

>  <Formula> (332)
C31H40ClN7O8S2

>  <MolWeight> (332)
738.2744

>  <Item Name> (332)
Edoxaban tosylate Monohydrate

>  <Catalog Number> (332)
S5708

>  <Form> (332)
tosylate hydrate

>  <CAS Number> (332)
1229194-11-9

$$$$
GKT137831.cdx
csChFnd80/10101813192D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (333)
2432

>  <Formula> (333)
C21H19ClN4O2

>  <MolWeight> (333)
394.85416

>  <Item Name> (333)
GKT137831

>  <Catalog Number> (333)
S7171

>  <Synonyms> (333)
N/A

>  <Target> (333)
NADPH oxidase

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (333)
1218942-37-0

$$$$
XEN445.cdx
csChFnd80/10101813192D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
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2438

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C18H17F3N2O3R

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XEN445

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S7457

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N/A

>  <Target> (334)
Lipase

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/xen445.html

>  <CAS Number> (334)
1515856-92-4

$$$$
Pemetrexed disodium hydrate.cdx
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5/2H2O
M  END
>  <Mol_ID> (335)
2458

>  <Formula> (335)
C20H19N5Na2O6R

>  <MolWeight> (335)
471.3743

>  <Item Name> (335)
Pemetrexed Disodium Hydrate

>  <Catalog Number> (335)
S7785

>  <Synonyms> (335)
LY-231514 Disodium Hydrate

>  <Target> (335)
DHFR

>  <Form> (335)
Disodium Hydrate

>  <URL> (335)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

>  <CAS Number> (335)
357166-30-4

$$$$
KNK437.cdx
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HSP (e.g. HSP90)

>  <Form> (336)
Free Base

>  <URL> (336)
http://www.selleckchem.com/products/knk437.html

>  <CAS Number> (336)
218924-25-5

$$$$
VER155008.cdx
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C07

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>  <URL> (337)
http://www.selleckchem.com/products/ver155008.html

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1134156-31-2

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M  END
>  <Mol_ID> (338)
2526

>  <Formula> (338)
C21H22O5

>  <MolWeight> (338)
354.39638

>  <Item Name> (338)
Xanthohumol

>  <Catalog Number> (338)
S7889

>  <Synonyms> (338)
N/A

>  <Target> (338)
COX

>  <Form> (338)
Free Base

>  <URL> (338)
http://www.selleckchem.com/products/xanthohumol.html

>  <CAS Number> (338)
6754-58-1

$$$$
S4002.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (339)
2534

>  <Formula> (339)
C16H20F6N5O6P

>  <MolWeight> (339)
523.3240802

>  <Item Name> (339)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (339)
S4002

>  <Synonyms> (339)
MK-0431

>  <Target> (339)
DPP-4

>  <Form> (339)
phosphate &monohydrate

>  <URL> (339)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (339)
654671-77-9

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (340)
2554

>  <Formula> (340)
C11H13BrFN7O4S

>  <MolWeight> (340)
438.2328232

>  <Item Name> (340)
Epacadostat (INCB024360)

>  <Catalog Number> (340)
S7910

>  <Synonyms> (340)
N/A

>  <Target> (340)
IDO

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/epacadostat-incb024360.html

>  <CAS Number> (340)
1204669-58-8

$$$$
Vidofludimus .cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (341)
2575

>  <Formula> (341)
C20H18FNO4

>  <MolWeight> (341)
355.3596232

>  <Item Name> (341)
Vidofludimus

>  <Catalog Number> (341)
S7262

>  <Synonyms> (341)
SC12267, 4SC-101

>  <Target> (341)
Dehydrogenase

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/vidofludimus.html

>  <CAS Number> (341)
717824-30-1

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/10101813192D

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Others

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http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

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393105-53-8

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Proteasome

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Free Base

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http://www.selleckchem.com/products/vr23.html

>  <CAS Number> (343)
1624602-30-7

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csChFnd80/10101813192D

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NAMPT

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Free Base

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http://www.selleckchem.com/products/p7c3.html

>  <CAS Number> (344)
301353-96-8

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gossypol-Acetic acid

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Dehydrogenase

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Acetate

>  <URL> (345)
http://www.selleckchem.com/products/Gossypol.html

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12542-36-8

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M  END
>  <Mol_ID> (364)
2721

>  <Formula> (364)
C19H36O5

>  <MolWeight> (364)
344.48614

>  <Item Name> (364)
ETC-1002

>  <Catalog Number> (364)
S7953

>  <Synonyms> (364)
Bempedoic acid|ESP-55016

>  <Target> (364)
AMPK

>  <Form> (364)
Free Base

>  <URL> (364)
http://www.selleckchem.com/products/etc-1002.html

>  <CAS Number> (364)
738606-46-7

$$$$
Acetazolamide.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (365)
2723

>  <Formula> (365)
C4H6N4O3S2

>  <MolWeight> (365)
222.24544

>  <Item Name> (365)
Acetazolamide

>  <Catalog Number> (365)
S4506

>  <Synonyms> (365)
Diamox

>  <Target> (365)
Carbonic Anhydrase

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/acetazolamide.html

>  <CAS Number> (365)
59-66-5

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/10101813192D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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M  END
>  <Mol_ID> (366)
2728

>  <Formula> (366)
C19H17F6N7O

>  <MolWeight> (366)
473.3749992

>  <Item Name> (366)
AG-221 (Enasidenib)

>  <Catalog Number> (366)
S8205

>  <Synonyms> (366)
N/A

>  <Target> (366)
Dehydrogenase

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/ag-221-enasidenib.html

>  <CAS Number> (366)
1446502-11-9

$$$$
Fenofibric acid.cdx
csChFnd80/10101813192D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
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M  END
>  <Mol_ID> (367)
2737

>  <Formula> (367)
C17H15ClO4

>  <MolWeight> (367)
318.7516

>  <Item Name> (367)
Fenofibric acid

>  <Catalog Number> (367)
S4527

>  <Synonyms> (367)
NSC 281318, Trilipix, FNF acid

>  <Form> (367)
Free Base

>  <URL> (367)
http://www.selleckchem.com/products/fenofibric-acid.html

>  <CAS Number> (367)
42017-89-0

$$$$
i-Inositol.cdx
csChFnd80/10101813192D

 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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M  END
>  <Mol_ID> (368)
2749

>  <Formula> (368)
C6H12O6

>  <MolWeight> (368)
180.15588

>  <Item Name> (368)
i-Inositol

>  <Catalog Number> (368)
S4530

>  <Synonyms> (368)
myo-inositol

>  <Target> (368)
Others

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/i-inositol.html

>  <CAS Number> (368)
87-89-8

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/10101813192D

  6  4  0  0  0  0  0  0  0  0999 V2000
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  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> (369)
2766

>  <Formula> (369)
CH7ClN4

>  <MolWeight> (369)
110.54608

>  <Item Name> (369)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (369)
S4548

>  <Synonyms> (369)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (369)
Others

>  <Form> (369)
hydrochloride

>  <URL> (369)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (369)
1937-19-5

$$$$
PF-8380.cdx
csChFnd80/10101813192D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6166   15.4000    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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  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  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 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> (370)
2779

>  <Formula> (370)
C22H21Cl2N3O5

>  <MolWeight> (370)
478.32524

>  <Item Name> (370)
PF-8380

>  <Catalog Number> (370)
S8218

>  <Synonyms> (370)
N/A

>  <Target> (370)
PDE

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/pf-8380.html

>  <CAS Number> (370)
1144035-53-9

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/10101813192D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (371)
2827

>  <Formula> (371)
C9H10ClNO2

>  <MolWeight> (371)
199.6342

>  <Item Name> (371)
4-Chloro-DL-phenylalanine

>  <Catalog Number> (371)
S4586

>  <Synonyms> (371)
Fenclonine, PCPA, CP-10188

>  <Target> (371)
Hydroxylase

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

>  <CAS Number> (371)
7424-00-2

$$$$
S4580 Hydroquinone.cdx
csChFnd80/10101813192D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2042    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (372)
2831

>  <Formula> (372)
C6H6O2

>  <MolWeight> (372)
110.11064

>  <Item Name> (372)
Hydroquinone

>  <Catalog Number> (372)
S4580

>  <Synonyms> (372)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (372)
ROS

>  <Form> (372)
Free Base

>  <URL> (372)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (372)
123-31-9

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/10101813192D

 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> (373)
2838

>  <Formula> (373)
C20H28Cl3N3O3

>  <MolWeight> (373)
464.81362

>  <Item Name> (373)
Amodiaquin (dihydrochloride dihydrate)

>  <Catalog Number> (373)
S4589

>  <Synonyms> (373)
N/A

>  <Target> (373)
Transferase,Histone

>  <Form> (373)
dihydrochloride dihydrate

>  <URL> (373)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

>  <CAS Number> (373)
6398-98-7

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/10101813192D

 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> (374)
2845

>  <Formula> (374)
C23H20N2O3S

>  <MolWeight> (374)
404.4815

>  <Item Name> (374)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (374)
S4628

>  <Synonyms> (374)
G-28315, NSC 75925

>  <Target> (374)
COX

>  <Form> (374)
Free Base

>  <URL> (374)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (374)
57-96-5

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/10101813192D

 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> (375)
2852

>  <Formula> (375)
C6H15ClF2N2O3

>  <MolWeight> (375)
236.6447064

>  <Item Name> (375)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (375)
S4582

>  <Synonyms> (375)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (375)
Decarboxylase

>  <Form> (375)
hydrochloride hydrate

>  <URL> (375)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (375)
96020-91-6

$$$$
S4640 Lesinurad.cdx
csChFnd80/10101813192D

 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
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>  <Mol_ID> (376)
2855

>  <Formula> (376)
C17H14BrN3O2S

>  <MolWeight> (376)
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>  <Item Name> (376)
Lesinurad

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S4640

>  <Synonyms> (376)
RDEA 594, RDEA-594, RDEA594

>  <Target> (376)
Others

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (376)
878672-00-5

$$$$
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csChFnd80/10101813192D

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2862

>  <Formula> (377)
C13H8F2O3

>  <MolWeight> (377)
250.1976264

>  <Item Name> (377)
Diflunisal

>  <Catalog Number> (377)
S4609

>  <Synonyms> (377)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (377)
COX

>  <Form> (377)
Free Base

>  <URL> (377)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (377)
22494-42-4

$$$$
MK-886 (L-663,536).cdx
csChFnd80/10101813192D

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>  <Mol_ID> (378)
2865

>  <Formula> (378)
C27H34ClNO2S

>  <MolWeight> (378)
472.08236

>  <Item Name> (378)
MK-886 (L-663,536)

>  <Catalog Number> (378)
S8236

>  <Synonyms> (378)
L-663536

>  <Target> (378)
Lipoxygenase

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/mk-886-l-663-536.html

>  <CAS Number> (378)
118414-82-7

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/10101813192D

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>  <Mol_ID> (379)
2871

>  <Formula> (379)
C20H37NaO7S

>  <MolWeight> (379)
444.55835

>  <Item Name> (379)
Docusate Sodium

>  <Catalog Number> (379)
S4588

>  <Synonyms> (379)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (379)
Opioid Receptor

>  <Form> (379)
sodium salt

>  <URL> (379)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (379)
577-11-7

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/10101813192D

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>  <Mol_ID> (380)
2872

>  <Formula> (380)
C4H6N2

>  <MolWeight> (380)
82.10384

>  <Item Name> (380)
Fomepizole (Antizol)

>  <Catalog Number> (380)
S1717

>  <Synonyms> (380)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (380)
5-alpha Reductase

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (380)
7554-65-6

$$$$
S4606 Glutathione.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (381)
2883

>  <Formula> (381)
C10H17N3O6S

>  <MolWeight> (381)
307.32348

>  <Item Name> (381)
Glutathione

>  <Catalog Number> (381)
S4606

>  <Synonyms> (381)
Isethion, Glutathion, Tathion

>  <Target> (381)
Others

>  <Form> (381)
Free Base

>  <URL> (381)
http://www.selleckchem.com/products/glutathione.html

>  <CAS Number> (381)
70-18-8

$$$$
Triclosan.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (382)
2885

>  <Formula> (382)
C12H7Cl3O2

>  <MolWeight> (382)
289.54178

>  <Item Name> (382)
Triclosan

>  <Catalog Number> (382)
S4541

>  <Synonyms> (382)
Irgasan, Cloxifenolum

>  <Target> (382)
Antifection

>  <Form> (382)
Free Base

>  <URL> (382)
http://www.selleckchem.com/products/triclosan.html

>  <CAS Number> (382)
3380-34-5

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (383)
2890

>  <Formula> (383)
C24H34O5

>  <MolWeight> (383)
402.52376

>  <Item Name> (383)
Dehydrocholic acid

>  <Catalog Number> (383)
S4562

>  <Synonyms> (383)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (383)
Others

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (383)
81-23-2

$$$$
S4684 Sildenafil.cdx
csChFnd80/10101813192D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (384)
2897

>  <Formula> (384)
C22H30N6O4S

>  <MolWeight> (384)
474.5764

>  <Item Name> (384)
Sildenafil

>  <Catalog Number> (384)
S4684

>  <Synonyms> (384)
Revatio, UK-92480, Viagra

>  <Target> (384)
PDE

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/sildenafil.html

>  <CAS Number> (384)
139755-83-2

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (385)
2898

>  <Formula> (385)
C23H34N6O7S2

>  <MolWeight> (385)
570.68206

>  <Item Name> (385)
Sildenafil Mesylate

>  <Catalog Number> (385)
S4683

>  <Synonyms> (385)
N/A

>  <Target> (385)
PDE

>  <Form> (385)
Mesylate

>  <URL> (385)
http://www.selleckchem.com/products/sildenafil-mesylate.html

>  <CAS Number> (385)
1308285-21-3

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/10101813192D

 35 31  0  0  0  0  0  0  0  0999 V2000
   15.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.3823    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   18.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (386)
2902

>  <Formula> (386)
C20H29N2NaO11S

>  <MolWeight> (386)
528.50583

>  <Item Name> (386)
Sivelestat sodium tetrahydrate

>  <Catalog Number> (386)
S4666

>  <Synonyms> (386)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (386)
Serine Protease

>  <Form> (386)
Sodium salt tetrahydrate

>  <URL> (386)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (386)
201677-61-4

$$$$
S4651 Etoricoxib.cdx
csChFnd80/10101813192D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    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
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  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
 12  5  2  0  0  0  0
 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> (387)
2910

>  <Formula> (387)
C18H15ClN2O2S

>  <MolWeight> (387)
358.8419

>  <Item Name> (387)
Etoricoxib

>  <Catalog Number> (387)
S4651

>  <Synonyms> (387)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (387)
COX

>  <Form> (387)
Free  Base

>  <URL> (387)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (387)
202409-33-4

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/10101813192D

 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
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    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
  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
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (388)
2933

>  <Formula> (388)
C18H27N3O3

>  <MolWeight> (388)
333.42528

>  <Item Name> (388)
Saxagliptin hydrate 

>  <Catalog Number> (388)
S4697

>  <Synonyms> (388)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (388)
DPP-4

>  <Form> (388)
hydrate

>  <URL> (388)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (388)
945667-22-1

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/10101813192D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (389)
2934

>  <Formula> (389)
C22H30N6ORS

>  <MolWeight> (389)
426.5782

>  <Item Name> (389)
Teneligliptin hydrobromide

>  <Catalog Number> (389)
S4636

>  <Synonyms> (389)
Teneligliptin hydrobromide anhydrous

>  <Target> (389)
DPP-4

>  <Form> (389)
hydrobromide

>  <URL> (389)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (389)
906093-29-6

$$$$
CCF642.cdx
csChFnd80/10101813192D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    1.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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AC1LYELL

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Thioredoxin

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (390)
346640-08-2

$$$$
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2946

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C24H42O7P2

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SR-12813

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S8302

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N/A

>  <Target> (391)
HMG-CoA Reductase

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/sr-12813.html

>  <CAS Number> (391)
126411-39-0

$$$$
Fatostatin.cdx
csChFnd80/10101813192D

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2947

>  <Formula> (392)
C18H19BrN2S

>  <MolWeight> (392)
375.32586

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Fatostatin

>  <Catalog Number> (392)
S8284

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Fatostatin A

>  <Target> (392)
Others

>  <Form> (392)
hydrobromide

>  <URL> (392)
http://www.selleckchem.com/products/fatostatin.html

>  <CAS Number> (392)
298197-04-3

$$$$
S4711 Esculetin.cdx
csChFnd80/10101813192D

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2981

>  <Formula> (393)
C9H6O4

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178.14154

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Esculetin

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S4711

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Cichorigenin|Aesculetin

>  <Target> (393)
Others

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Free Base

>  <URL> (393)
http://www.selleckchem.com/products/esculetin.html

>  <CAS Number> (393)
305-01-1

$$$$
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csChFnd80/10101813192D

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2984

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C8H5NO2

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Isatin

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2,3-Indolinedione

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MAO

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Free Base

>  <URL> (394)
http://www.selleckchem.com/products/isatin.html

>  <CAS Number> (394)
91-56-5

$$$$
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csChFnd80/10101813192D

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>  <Mol_ID> (395)
2986

>  <Formula> (395)
C18H37NO2

>  <MolWeight> (395)
299.49188

>  <Item Name> (395)
Palmitoylethanolamide

>  <Catalog Number> (395)
S4708

>  <Synonyms> (395)
Palmidrol|N-palmitoylethanolamine

>  <Target> (395)
PPAR

>  <Form> (395)
Free Base

>  <URL> (395)
http://www.selleckchem.com/products/palmitoylethanolamide.html

>  <CAS Number> (395)
544-31-0

$$$$
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csChFnd80/10101813192D

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>  <Mol_ID> (396)
3000

>  <Formula> (396)
C6H7NO2S

>  <MolWeight> (396)
157.19028

>  <Item Name> (396)
Benzenesulfonamide

>  <Catalog Number> (396)
S4725

>  <Synonyms> (396)
N/A

>  <Target> (396)
Carbonic Anhydrase

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/benzenesulfonamide.html

>  <CAS Number> (396)
98-10-2

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (397)
3020

>  <Formula> (397)
C6H12O5

>  <MolWeight> (397)
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2-Deoxy-D-glucose

>  <Catalog Number> (397)
S4701

>  <Synonyms> (397)
2-deoxyglucose, NSC 15193

>  <Target> (397)
Others

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

>  <CAS Number> (397)
154-17-6

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (398)
3026

>  <Formula> (398)
C15H14O6

>  <MolWeight> (398)
290.26806

>  <Item Name> (398)
(+)-Catechin hydrate

>  <Catalog Number> (398)
S3974

>  <Synonyms> (398)
N/A

>  <Target> (398)
Others

>  <Form> (398)
hydrate 

>  <URL> (398)
http://selleckchem.com/products/catechin-hydrate.html

>  <CAS Number> (398)
225937-10-0

$$$$
Etomoxir (Na salt).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (399)
3070

>  <Formula> (399)
C15H18ClNaO4

>  <MolWeight> (399)
320.74379

>  <Item Name> (399)
Etomoxir (Na salt)

>  <Catalog Number> (399)
S8244

>  <Synonyms> (399)
N/A

>  <Target> (399)
Transferase

>  <Form> (399)
sodium salt

>  <URL> (399)
http://www.selleckchem.com/products/etomoxir-na-salt.html

>  <CAS Number> (399)
828934-41-4

$$$$
LM10.cdx
csChFnd80/10101813192D

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3079

>  <Formula> (400)
C11H8FN5

>  <MolWeight> (400)
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>  <Item Name> (400)
LM10

>  <Catalog Number> (400)
S8368

>  <Synonyms> (400)
N/A

>  <Target> (400)
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>  <Form> (400)
Free Base

>  <URL> (400)
http://www.selleckchem.com/products/lm10.html

>  <CAS Number> (400)
1316695-35-8

$$$$
Apoptozole.cdx
csChFnd80/10101813192D

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97322-87-7

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>  <Mol_ID> (410)
3190

>  <Formula> (410)
C24H16F4N6O2

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BAY-876

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S8452

>  <Synonyms> (410)
N/A

>  <Target> (410)
GLUT

>  <Form> (410)
Free Base

>  <URL> (410)
http://www.selleckchem.com/products/bay-876.html

>  <CAS Number> (410)
1799753-84-6

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (411)
3219

>  <Formula> (411)
C17H20F2N4O3S

>  <MolWeight> (411)
398.4275064

>  <Item Name> (411)
Omarigliptin (MK-3102)

>  <Catalog Number> (411)
S8565

>  <Synonyms> (411)
N/A

>  <Target> (411)
DPP-4

>  <Form> (411)
free base
free base

>  <URL> (411)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

>  <CAS Number> (411)
1226781-44-7

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (412)
3244

>  <Formula> (412)
C22H28O7

>  <MolWeight> (412)
404.45352

>  <Item Name> (412)
Tofogliflozin(CSG 452)

>  <Catalog Number> (412)
S8558

>  <Synonyms> (412)
N/A

>  <Target> (412)
hSGLT2

>  <Form> (412)
hydrate 

>  <URL> (412)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

>  <CAS Number> (412)
1201913-82-7

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/10101813192D

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>  <Mol_ID> (413)
3249

>  <Formula> (413)
C2HCl2NaO2

>  <MolWeight> (413)
150.92391

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Sodium dichloroacetate (DCA)

>  <Catalog Number> (413)
S8615

>  <Synonyms> (413)
bichloroacetic acid, BCA

>  <Target> (413)
PDK

>  <Form> (413)
sodium salt

>  <URL> (413)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

>  <CAS Number> (413)
2156-56-1

$$$$
FIN56.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (414)
3254

>  <Formula> (414)
C25H31N3O5S2

>  <MolWeight> (414)
517.66074

>  <Item Name> (414)
FIN56

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S8254

>  <Synonyms> (414)
N/A

>  <Target> (414)
squalene synthase,ferroptosis

>  <Form> (414)
free base

>  <URL> (414)
http://www.selleckchem.com/products/fin56.html

>  <CAS Number> (414)
1083162-61-1

$$$$
NCT-503.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (415)
3263

>  <Formula> (415)
C20H23F3N4S

>  <MolWeight> (415)
408.4836296

>  <Item Name> (415)
NCT-503

>  <Catalog Number> (415)
S8619

>  <Synonyms> (415)
N/A

>  <Target> (415)
PHGDH

>  <Form> (415)
free base

>  <URL> (415)
http://www.selleckchem.com/products/nct-503.html

>  <CAS Number> (415)
1916571-90-8

$$$$
Azoramide.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (416)
3265

>  <Formula> (416)
C15H17ClN2OS

>  <MolWeight> (416)
308.82628

>  <Item Name> (416)
Azoramide

>  <Catalog Number> (416)
S8304

>  <Synonyms> (416)
N/A

>  <Target> (416)
UPR

>  <Form> (416)
free base

>  <URL> (416)
http://www.selleckchem.com/products/azoramide.html

>  <CAS Number> (416)
932986-18-0

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (417)
3266

>  <Formula> (417)
C21H21FO5S

>  <MolWeight> (417)
404.4518432

>  <Item Name> (417)
Ipragliflozin (ASP1941)

>  <Catalog Number> (417)
S8637

>  <Synonyms> (417)
N/A

>  <Target> (417)
SGLT2 

>  <Form> (417)
free base

>  <URL> (417)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

>  <CAS Number> (417)
761423-87-4

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/10101813192D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (418)
3286

>  <Formula> (418)
C6H7NO2

>  <MolWeight> (418)
125.12528

>  <Item Name> (418)
N-Ethylmaleimide (NEM)

>  <Catalog Number> (418)
S3692

>  <Synonyms> (418)
N/A

>  <Target> (418)
cysteine peptidases

>  <Form> (418)
free base

>  <URL> (418)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

>  <CAS Number> (418)
128-53-0

$$$$
S3687 Urea.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (419)
3292

>  <Formula> (419)
CH4N2O

>  <MolWeight> (419)
60.05526

>  <Item Name> (419)
Urea

>  <Catalog Number> (419)
S3687

>  <Synonyms> (419)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (419)
Others

>  <Form> (419)
free base

>  <URL> (419)
http://www.selleckchem.com/products/urea.html

>  <CAS Number> (419)
57-13-6

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (420)
3295

>  <Formula> (420)
C15H10O3

>  <MolWeight> (420)
238.2381

>  <Item Name> (420)
6-Hydroxyflavone (6-HF)

>  <Catalog Number> (420)
S3634

>  <Synonyms> (420)
N/A

>  <Target> (420)
GABAA receptors

>  <Form> (420)
free base

>  <URL> (420)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

>  <CAS Number> (420)
6665-83-4

$$$$
ACSS2 inhibitor.cdx
csChFnd80/10101813192D

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    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> (421)
3309

>  <Formula> (421)
C20H18N4O2S2

>  <MolWeight> (421)
410.51252

>  <Item Name> (421)
ACSS2 inhibitor

>  <Catalog Number> (421)
S8588

>  <Synonyms> (421)
N/A

>  <Target> (421)
ACSS2

>  <Form> (421)
free base

>  <URL> (421)
http://www.selleckchem.com/products/acss2-inhibitor.html

>  <CAS Number> (421)
508186-14-9

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/10101813192D

 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> (422)
3312

>  <Formula> (422)
C7H5NO4

>  <MolWeight> (422)
167.1189

>  <Item Name> (422)
Quinolinic acid

>  <Catalog Number> (422)
S3624

>  <Synonyms> (422)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (422)
NMDAR

>  <Form> (422)
free base

>  <URL> (422)
http://www.selleckchem.com/products/quinolinic-acid.html

>  <CAS Number> (422)
89-00-9

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/10101813192D

  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> (423)
3321

>  <Formula> (423)
C5H8N2O2

>  <MolWeight> (423)
128.12922

>  <Item Name> (423)
Dihydrothymine

>  <Catalog Number> (423)
S3702

>  <Synonyms> (423)
N/A

>  <Target> (423)
Others

>  <Form> (423)
free base

>  <URL> (423)
http://www.selleckchem.com/products/dihydrothymine.html

>  <CAS Number> (423)
696-04-8

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/10101813192D

 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> (424)
3323

>  <Formula> (424)
C18H19NO2S2

>  <MolWeight> (424)
345.47896

>  <Item Name> (424)
PKM2 inhibitor(compound 3k)

>  <Catalog Number> (424)
S8616

>  <Synonyms> (424)
N/A

>  <Target> (424)
PKM2

>  <Form> (424)
free base

>  <URL> (424)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

>  <CAS Number> (424)
94164-88-2

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/10101813192D

  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> (425)
3333

>  <Formula> (425)
C3H5NO4

>  <MolWeight> (425)
119.0761

>  <Item Name> (425)
3-Nitropropionic acid

>  <Catalog Number> (425)
S3652

>  <Synonyms> (425)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (425)
mitochondrial respiratory Complex II succin

>  <Form> (425)
free base

>  <URL> (425)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

>  <CAS Number> (425)
504-88-1

$$$$
S3660 Uniconazole.cdx
csChFnd80/10101813192D

 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> (426)
3341

>  <Formula> (426)
C15H18ClN3O

>  <MolWeight> (426)
291.77592

>  <Item Name> (426)
Uniconazole

>  <Catalog Number> (426)
S3660

>  <Synonyms> (426)
S 3307D, XE 1019D

>  <Target> (426)
cytochrome P450 707As

>  <Form> (426)
free base

>  <URL> (426)
http://www.selleckchem.com/products/uniconazole.html

>  <CAS Number> (426)
83657-22-1

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/10101813192D

 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> (427)
3343

>  <Formula> (427)
C11H14ClN

>  <MolWeight> (427)
195.68856

>  <Item Name> (427)
Pargyline hydrochloride

>  <Catalog Number> (427)
S3690

>  <Synonyms> (427)
Pargylamine hydrochloride

>  <Target> (427)
monoamine oxidase (MAO)-B

>  <Form> (427)
hydrochloride 

>  <URL> (427)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

>  <CAS Number> (427)
306-07-0

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/10101813192D

  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> (428)
3345

>  <Formula> (428)
C4H6N4O

>  <MolWeight> (428)
126.11664

>  <Item Name> (428)
2,4-Diamino-6-hydroxypyrimidine

>  <Catalog Number> (428)
S3688

>  <Synonyms> (428)
DAHP

>  <Target> (428)
GTP cyclohydrolase I

>  <Form> (428)
free base

>  <URL> (428)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

>  <CAS Number> (428)
56-06-4

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/10101813192D

 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> (429)
3352

>  <Formula> (429)
C9H12Cl2N4O2

>  <MolWeight> (429)
279.12318

>  <Item Name> (429)
Tipiracil hydrochloride

>  <Catalog Number> (429)
S3731

>  <Synonyms> (429)
MA-1 hydrochloride

>  <Target> (429)
thymidine phosphorylase

>  <Form> (429)
hydrochloride

>  <URL> (429)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

>  <CAS Number> (429)
183204-72-0

$$$$
S3641 Osalmid.cdx
csChFnd80/10101813192D

 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> (430)
3358

>  <Formula> (430)
C13H11NO3

>  <MolWeight> (430)
229.23134

>  <Item Name> (430)
Osalmid

>  <Catalog Number> (430)
S3641

>  <Synonyms> (430)
N/A

>  <Target> (430)
ribonucleotide reductase

>  <Form> (430)
free base

>  <URL> (430)
http://www.selleckchem.com/products/osalmid.html

>  <CAS Number> (430)
526-18-1

$$$$
S3742 Cholic acid.cdx
csChFnd80/10101813192D

 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> (431)
3374

>  <Formula> (431)
C24H40O5

>  <MolWeight> (431)
408.5714

>  <Item Name> (431)
Cholic acid

>  <Catalog Number> (431)
S3742

>  <Synonyms> (431)
N/A

>  <Target> (431)
Others

>  <Form> (431)
free base

>  <URL> (431)
http://www.selleckchem.com/products/cholic-acid.html

>  <CAS Number> (431)
81-25-4

$$$$
S3683 Methylmalonate.cdx
csChFnd80/10101813192D

  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> (432)
3375

>  <Formula> (432)
C4H6O4

>  <MolWeight> (432)
118.08804

>  <Item Name> (432)
Methylmalonate

>  <Catalog Number> (432)
S3683

>  <Synonyms> (432)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (432)
Others

>  <Form> (432)
free base

>  <URL> (432)
http://www.selleckchem.com/products/methylmalonate.html

>  <CAS Number> (432)
516-05-2

$$$$
S3719 Topiroxostat.cdx
csChFnd80/10101813192D

 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
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 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> (433)
3386

>  <Formula> (433)
C13H8N6

>  <MolWeight> (433)
248.24282

>  <Item Name> (433)
Topiroxostat

>  <Catalog Number> (433)
S3719

>  <Synonyms> (433)
N/A

>  <Target> (433)
XOR

>  <Form> (433)
free base

>  <URL> (433)
http://www.selleckchem.com/products/topiroxostat.html

>  <CAS Number> (433)
577778-58-6

$$$$
S3720 Elafibranor.cdx
csChFnd80/10101813192D

 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
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M  END
>  <Mol_ID> (434)
3387

>  <Formula> (434)
C22H24O4S

>  <MolWeight> (434)
384.48856

>  <Item Name> (434)
Elafibranor

>  <Catalog Number> (434)
S3720

>  <Synonyms> (434)
GFT505

>  <Target> (434)
PPAR¦Á,PPAR¦Ä

>  <Form> (434)
free base

>  <URL> (434)
http://www.selleckchem.com/products/elafibranor.html

>  <CAS Number> (434)
923978-27-2

$$$$
PF-06840003.cdx
csChFnd80/10101813192D

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>  <Mol_ID> (435)
3445

>  <Formula> (435)
C12H9FN2O2

>  <MolWeight> (435)
232.2104632

>  <Item Name> (435)
PF-06840003

>  <Catalog Number> (435)
S8657

>  <Synonyms> (435)
EOS200271

>  <Target> (435)
IDO-1

>  <Form> (435)
free base

>  <URL> (435)
http://www.selleckchem.com/products/pf-06840003.html

>  <CAS Number> (435)
198474-05-4

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (436)
3450

>  <Formula> (436)
C10H11N5O4

>  <MolWeight> (436)
265.22544

>  <Item Name> (436)
Adenosine Dialdehyde (ADOX)

>  <Catalog Number> (436)
S8608

>  <Synonyms> (436)
N/A

>  <Target> (436)
AdoHcy hydrolase

>  <Form> (436)
free base

>  <URL> (436)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

>  <CAS Number> (436)
34240-05-6

$$$$
3PO.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (437)
3453

>  <Formula> (437)
C13H10N2O

>  <MolWeight> (437)
210.2313

>  <Item Name> (437)
3PO

>  <Catalog Number> (437)
S7639

>  <Synonyms> (437)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (437)
PFKFB3

>  <Form> (437)
free base

>  <URL> (437)
http://www.selleckchem.com/products/3po.html

>  <CAS Number> (437)
18550-98-6

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (438)
3463

>  <Formula> (438)
C26H45NO6S

>  <MolWeight> (438)
499.7036

>  <Item Name> (438)
Tauroursodeoxycholic Acid

>  <Catalog Number> (438)
S3654

>  <Synonyms> (438)
N/A

>  <Target> (438)
Others

>  <Form> (438)
free base

>  <URL> (438)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

>  <CAS Number> (438)
14605-22-2

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (439)
3485

>  <Formula> (439)
C16H18ClNO3

>  <MolWeight> (439)
307.77202

>  <Item Name> (439)
Higenamine hydrochloride

>  <Catalog Number> (439)
S3960

>  <Synonyms> (439)
Higenamine hydrochloride

>  <Target> (439)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (439)
hydrochloride

>  <URL> (439)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

>  <CAS Number> (439)
11041-94-4

$$$$
S3833 Amentoflavone.cdx
csChFnd80/10101813192D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  5 12  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
 16 17  1  0  0  0  0
 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
 37 38  1  0  0  0  0
 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> (440)
3509

>  <Formula> (440)
C30H18O10

>  <MolWeight> (440)
538.45792

>  <Item Name> (440)
Amentoflavone

>  <Catalog Number> (440)
S3833

>  <Synonyms> (440)
Didemethyl Ginkgetin

>  <Target> (440)
Others

>  <Form> (440)
free base

>  <URL> (440)
http://www.selleckchem.com/products/amentoflavone.html

>  <CAS Number> (440)
1617-53-4

$$$$
S3835 Loganin.cdx
csChFnd80/10101813192D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (441)
3511

>  <Formula> (441)
C17H26O10

>  <MolWeight> (441)
390.38234

>  <Item Name> (441)
Loganin

>  <Catalog Number> (441)
S3835

>  <Synonyms> (441)
Loganoside

>  <Target> (441)
AChE,BACE1,BChE

>  <Form> (441)
free base

>  <URL> (441)
http://www.selleckchem.com/products/loganin.html

>  <CAS Number> (441)
18524-94-2

$$$$
S3968 Histamine.cdx
csChFnd80/10101813192D

  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> (442)
3519

>  <Formula> (442)
C5H9N3

>  <MolWeight> (442)
111.14506

>  <Item Name> (442)
Histamine

>  <Catalog Number> (442)
S3968

>  <Synonyms> (442)
N/A

>  <Target> (442)
Histamine receptor

>  <Form> (442)
free base

>  <URL> (442)
http://www.selleckchem.com/products/histamine.html

>  <CAS Number> (442)
51-45-6

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/10101813192D

 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
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    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
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    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> (443)
3534

>  <Formula> (443)
C19H24ClNO4

>  <MolWeight> (443)
365.85116

>  <Item Name> (443)
Sinomenine hydrochloride

>  <Catalog Number> (443)
S3758

>  <Synonyms> (443)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (443)
Immunology & Inflammation

>  <Form> (443)
hydrochloride

>  <URL> (443)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

>  <CAS Number> (443)
6080-33-7

$$$$
S3755 Betaine.cdx
csChFnd80/10101813192D

  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> (444)
3556

>  <Formula> (444)
C5H11NO2

>  <MolWeight> (444)
117.14634

>  <Item Name> (444)
Betaine

>  <Catalog Number> (444)
S3755

>  <Synonyms> (444)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (444)
Others

>  <Form> (444)
inner salt

>  <URL> (444)
http://www.selleckchem.com/products/betaine.html

>  <CAS Number> (444)
107-43-7

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/10101813192D

 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> (445)
3557

>  <Formula> (445)
C10H12N4O4

>  <MolWeight> (445)
252.22668

>  <Item Name> (445)
2'-Deoxyinosine

>  <Catalog Number> (445)
S3757

>  <Synonyms> (445)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (445)
Others

>  <Form> (445)
free base

>  <URL> (445)
http://www.selleckchem.com/products/2-deoxyinosine.html

>  <CAS Number> (445)
890-38-0

$$$$
S3797 Helicide.cdx
csChFnd80/10101813192D

 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> (446)
3624

>  <Formula> (446)
C13H16O7

>  <MolWeight> (446)
284.26194

>  <Item Name> (446)
Helicide

>  <Catalog Number> (446)
S3797

>  <Synonyms> (446)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (446)
Others

>  <Form> (446)
free base

>  <URL> (446)
http://www.selleckchem.com/products/helicide.html

>  <CAS Number> (446)
80154-34-3

$$$$
S4754 Betulin.cdx
csChFnd80/10101813192D

 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> (447)
3635

>  <Formula> (447)
C30H50O2

>  <MolWeight> (447)
442.7168

>  <Item Name> (447)
Betulin

>  <Catalog Number> (447)
S4754

>  <Synonyms> (447)
betulinol, betuline, betulinic alcohol

>  <Target> (447)
Others

>  <Form> (447)
free base

>  <URL> (447)
http://www.selleckchem.com/products/betulin.html

>  <CAS Number> (447)
473-98-3

$$$$
S3927 Swertiamarin.cdx
csChFnd80/10101813192D

 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> (448)
3643

>  <Formula> (448)
C16H22O10

>  <MolWeight> (448)
374.33988

>  <Item Name> (448)
Swertiamarin

>  <Catalog Number> (448)
S3927

>  <Synonyms> (448)
Swertiamarin

>  <Target> (448)
Others

>  <Form> (448)
free base

>  <URL> (448)
http://www.selleckchem.com/products/swertiamarin.html

>  <CAS Number> (448)
17388-39-5

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/10101813192D

 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> (449)
3649

>  <Formula> (449)
C21H44O3

>  <MolWeight> (449)
344.57226

>  <Item Name> (449)
Batyl alcohol

>  <Catalog Number> (449)
S3982

>  <Synonyms> (449)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (449)
Immunology & Inflammation related

>  <Form> (449)
free base

>  <URL> (449)
http://www.selleckchem.com/products/batyl-alcohol.html

>  <CAS Number> (449)
544-62-7

$$$$
S3849 D-Galactose.cdx
csChFnd80/10101813192D

 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> (450)
3669

>  <Formula> (450)
C6H12O6

>  <MolWeight> (450)
180.15588

>  <Item Name> (450)
D-Galactose

>  <Catalog Number> (450)
S3849

>  <Synonyms> (450)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (450)
Others

>  <Form> (450)
free base

>  <URL> (450)
http://www.selleckchem.com/products/d-galactose.html

>  <CAS Number> (450)
59-23-4

$$$$
S3856 Allantoin.cdx
csChFnd80/10101813192D

 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> (451)
3675

>  <Formula> (451)
C4H6N4O3

>  <MolWeight> (451)
158.11544

>  <Item Name> (451)
Allantoin

>  <Catalog Number> (451)
S3856

>  <Synonyms> (451)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (451)
Others

>  <Form> (451)
free base

>  <URL> (451)
http://www.selleckchem.com/products/allantoin.html

>  <CAS Number> (451)
97-59-6

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/10101813192D

 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> (452)
3689

>  <Formula> (452)
C20H30O3

>  <MolWeight> (452)
318.4504

>  <Item Name> (452)
Iso-Steviol

>  <Catalog Number> (452)
S3905

>  <Synonyms> (452)
N/A

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <URL> (452)
http://www.selleckchem.com/products/iso-steviol.html

>  <CAS Number> (452)
27975-19-5

$$$$
S5161 1-Octacosanol.cdx
csChFnd80/10101813192D

 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> (453)
3698

>  <Formula> (453)
C28H58O

>  <MolWeight> (453)
410.75952

>  <Item Name> (453)
1-Octacosanol

>  <Catalog Number> (453)
S5161

>  <Synonyms> (453)
n-Octacosanol, Octacosyl alcohol, Octanosol, Montanyl alcohol, Cluytyl alcohol

>  <Target> (453)
Others

>  <Form> (453)
free base

>  <URL> (453)
http://www.selleckchem.com/products/1-octacosanol.html

>  <CAS Number> (453)
557-61-9

$$$$
IDO inhibitor 1.cdx
csChFnd80/10101813192D

 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> (454)
3713

>  <Formula> (454)
C29H35N7O

>  <MolWeight> (454)
497.6345

>  <Item Name> (454)
IDO inhibitor 1

>  <Catalog Number> (454)
S8557

>  <Synonyms> (454)
N/A

>  <Target> (454)
IDO

>  <Form> (454)
free base

>  <URL> (454)
http://www.selleckchem.com/products/mucic-acid.html

>  <CAS Number> (454)
1668565-74-9

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/10101813192D

 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> (455)
3724

>  <Formula> (455)
C15H14O4

>  <MolWeight> (455)
258.26926

>  <Item Name> (455)
Menadiol Diacetate

>  <Catalog Number> (455)
S4779

>  <Synonyms> (455)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (455)
Others

>  <Form> (455)
free base

>  <URL> (455)
http://www.selleckchem.com/products/menadiol-diacetate.html

>  <CAS Number> (455)
573-20-6

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/10101813192D

 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> (456)
3734

>  <Formula> (456)
C11H12N2O3

>  <MolWeight> (456)
220.22458

>  <Item Name> (456)
L-5-Hydroxytryptophan

>  <Catalog Number> (456)
S4769

>  <Synonyms> (456)
L-oxitriptan

>  <Target> (456)
Others

>  <Form> (456)
free base

>  <URL> (456)
http://www.selleckchem.com/products/l-5-hydroxytryptophan.html

>  <CAS Number> (456)
4350-09-8

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/10101813192D

 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> (457)
3739

>  <Formula> (457)
C10H7NO4

>  <MolWeight> (457)
205.16688

>  <Item Name> (457)
Xanthurenic Acid

>  <Catalog Number> (457)
S4774

>  <Synonyms> (457)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (457)
mGlu2,mGlu3

>  <Form> (457)
free base

>  <URL> (457)
http://www.selleckchem.com/products/xanthurenic-acid.html

>  <CAS Number> (457)
59-00-7

$$$$
S4775 Cortodoxone.cdx
csChFnd80/10101813192D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (458)
3740

>  <Formula> (458)
C21H30O4

>  <MolWeight> (458)
346.4605

>  <Item Name> (458)
Cortodoxone

>  <Catalog Number> (458)
S4775

>  <Synonyms> (458)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (458)
Glucocorticoid Receptor

>  <Form> (458)
free base

>  <URL> (458)
http://www.selleckchem.com/products/cortodoxone.html

>  <CAS Number> (458)
152-58-9

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/10101813192D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (459)
3773

>  <Formula> (459)
C6H6Na3O9P

>  <MolWeight> (459)
322.049511

>  <Item Name> (459)
Sodium L-ascorbyl-2-phosphate

>  <Catalog Number> (459)
S5115

>  <Synonyms> (459)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (459)
Others

>  <Form> (459)
sodium salt

>  <URL> (459)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

>  <CAS Number> (459)
66170-10-3

$$$$
S5116 Bilibubin.cdx
csChFnd80/10101813192D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    4.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   10.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    8.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    9.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   10.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760    8.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826   11.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2927   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6151   13.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   13.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   13.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
 16 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (460)
3774

>  <Formula> (460)
C33H36N4O6

>  <MolWeight> (460)
584.66214

>  <Item Name> (460)
Bilibubin

>  <Catalog Number> (460)
S5116

>  <Synonyms> (460)
N/A

>  <Target> (460)
Others

>  <Form> (460)
free base

>  <URL> (460)
http://www.selleckchem.com/products/bilibubin.html

>  <CAS Number> (460)
635-65-4

$$$$
S3949 N-Sulfo-glucosamine sodium salt.cdx
csChFnd80/10101813192D

 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> (461)
3777

>  <Formula> (461)
C6H12NNaO8S

>  <MolWeight> (461)
281.21615

>  <Item Name> (461)
N-Sulfo-glucosamine sodium salt

>  <Catalog Number> (461)
S3949

>  <Synonyms> (461)
N-sulfoglucosamine sodium salt, N-Sulfo-D-glucosamine sodium salt

>  <Target> (461)
Others

>  <Form> (461)
sodium salt

>  <URL> (461)
http://www.selleckchem.com/products/n-sulfo-glucosamine-sodium-salt.html

>  <CAS Number> (461)
38899-05-7

$$$$
S3980 Pyridoxine.cdx
csChFnd80/10101813192D

 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> (462)
3799

>  <Formula> (462)
C8H11NO3

>  <MolWeight> (462)
169.17784

>  <Item Name> (462)
Pyridoxine

>  <Catalog Number> (462)
S3980

>  <Synonyms> (462)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (462)
Others

>  <Form> (462)
free base

>  <URL> (462)
http://www.selleckchem.com/products/pyridoxine.html

>  <CAS Number> (462)
65-23-6

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/10101813192D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (463)
3813

>  <Formula> (463)
C11H12N2O2

>  <MolWeight> (463)
204.22518

>  <Item Name> (463)
L-Tryptophan

>  <Catalog Number> (463)
S3987

>  <Synonyms> (463)
N/A

>  <Target> (463)
Others

>  <Form> (463)
free base

>  <URL> (463)
http://www.selleckchem.com/products/l-tryptophan.html

>  <CAS Number> (463)
73-22-3

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/10101813192D

 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> (464)
3818

>  <Formula> (464)
C12H26O13

>  <MolWeight> (464)
378.32704

>  <Item Name> (464)
D-(+)-Trehalose dihydrate

>  <Catalog Number> (464)
S3992

>  <Synonyms> (464)
N/A

>  <Target> (464)
Others

>  <Form> (464)
dihydrate

>  <URL> (464)
http://www.selleckchem.com/products/d-trehalose-dihyd.html

>  <CAS Number> (464)
6138-23-4

$$$$
S4930 Cetilistat.cdx
csChFnd80/10101813192D

 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> (465)
3832

>  <Formula> (465)
C25H39NO3

>  <MolWeight> (465)
401.58206

>  <Item Name> (465)
Cetilistat

>  <Catalog Number> (465)
S4930

>  <Synonyms> (465)
ATL962

>  <Target> (465)
pancreatic lipase

>  <Form> (465)
free base

>  <URL> (465)
http://www.selleckchem.com/products/cetilistat.html

>  <CAS Number> (465)
282526-98-1

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/10101813192D

  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> (466)
3853

>  <Formula> (466)
C2H5NO3R

>  <MolWeight> (466)
91.066

>  <Item Name> (466)
AOA hemihydrochloride

>  <Catalog Number> (466)
S4989

>  <Synonyms> (466)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (466)
Transferase

>  <Form> (466)
hemihydrochloride

>  <URL> (466)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

>  <CAS Number> (466)
2921-14-4

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/10101813192D

 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
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M  END
>  <Mol_ID> (467)
3864

>  <Formula> (467)
C22H26FN5O6

>  <MolWeight> (467)
475.4701432

>  <Item Name> (467)
Trelagliptin succinate

>  <Catalog Number> (467)
S5063

>  <Synonyms> (467)
N/A

>  <Target> (467)
DPP-4

>  <Form> (467)
succinate

>  <URL> (467)
http://selleckchem.com/products/trelagliptin-succinate.html

>  <CAS Number> (467)
1029877-94-8

$$$$
S5200 Diaveridine.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (468)
3876

>  <Formula> (468)
C13H16N4O2

>  <MolWeight> (468)
260.29174

>  <Item Name> (468)
Diaveridine

>  <Catalog Number> (468)
S5200

>  <Synonyms> (468)
AI3-23935, CCRIS-3784

>  <Target> (468)
DHFR

>  <Form> (468)
free base

>  <URL> (468)
http://selleckchem.com/products/diaveridine.html

>  <CAS Number> (468)
5355-16-8

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/10101813192D

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M  END
>  <Mol_ID> (469)
3895

>  <Formula> (469)
C63H91CoN13O14P

>  <MolWeight> (469)
1344.382301

>  <Item Name> (469)
Methylcobalamin

>  <Catalog Number> (469)
S4994

>  <Synonyms> (469)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (469)
Vitamin

>  <Form> (469)
inner salt

>  <URL> (469)
http://selleckchem.com/products/methylcobalamin.html

>  <CAS Number> (469)
13422-55-4

$$$$
S5079 Sitagliptin.cdx
csChFnd80/10101813192D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   12.1394    3.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3819    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  0  0  0  0
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 19 21  1  0  0  0  0
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M  END
>  <Mol_ID> (470)
3906

>  <Formula> (470)
C16H15F6N5O

>  <MolWeight> (470)
407.3136192

>  <Item Name> (470)
Sitagliptin

>  <Catalog Number> (470)
S5079

>  <Synonyms> (470)
MK-0431

>  <Target> (470)
DPP-4

>  <Form> (470)
free base

>  <URL> (470)
http://selleckchem.com/products/sitagliptin.html

>  <CAS Number> (470)
486460-32-6

$$$$
S5220 D-Pantethine.cdx
csChFnd80/10101813192D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   27.5611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1363    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2611    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7736    2.8000    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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  3  9  1  0  0  0  0
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 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (471)
3914

>  <Formula> (471)
C22H42N4O8S2

>  <MolWeight> (471)
554.72088

>  <Item Name> (471)
D-Pantethine

>  <Catalog Number> (471)
S5220

>  <Synonyms> (471)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (471)
Vitamin

>  <Form> (471)
free base

>  <URL> (471)
http://selleckchem.com/products/d-pantethine.html

>  <CAS Number> (471)
16816-67-4

$$$$
S4837 Ibudilast.cdx
csChFnd80/10101813192D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7716    2.5480    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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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (472)
3926

>  <Formula> (472)
C14H18N2O

>  <MolWeight> (472)
230.30552

>  <Item Name> (472)
Ibudilast

>  <Catalog Number> (472)
S4837

>  <Synonyms> (472)
KC-404, AV411, MN166

>  <Target> (472)
PDE

>  <Form> (472)
free base

>  <URL> (472)
http://selleckchem.com/products/Ibudilast.html

>  <CAS Number> (472)
50847-11-5

$$$$
S4856 Iproniazid.cdx
csChFnd80/10101813192D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (473)
3930

>  <Formula> (473)
C9H13N3O

>  <MolWeight> (473)
179.21902

>  <Item Name> (473)
Iproniazid

>  <Catalog Number> (473)
S4856

>  <Synonyms> (473)
Marsilid, Iprazid

>  <Target> (473)
MAO

>  <Form> (473)
free base

>  <URL> (473)
http://selleckchem.com/products/Iproniazid.html

>  <CAS Number> (473)
54-92-2

$$$$
S4868 Xanthinol Nicotinate.cdx
csChFnd80/10101813192D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (474)
3947

>  <Formula> (474)
C19H26N6O6

>  <MolWeight> (474)
434.44634

>  <Item Name> (474)
Xanthinol Nicotinate

>  <Catalog Number> (474)
S4868

>  <Synonyms> (474)
Complamin, Angioamin

>  <Target> (474)
Others

>  <URL> (474)
http://selleckchem.com/products/xanthinol-nicotinate.html

>  <CAS Number> (474)
437-74-1

$$$$
S5123 Dihydrocholesterol.cdx
csChFnd80/10101813192D

 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
    9.0394    6.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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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    1.2080    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3112    5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6755    6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5771    5.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1023    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    5.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    4.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766    5.3252    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 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
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 14 19  1  0  0  0  0
 14 28  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 33  1  6  0  0  0
M  END
>  <Mol_ID> (475)
3964

>  <Formula> (475)
C27H48O

>  <MolWeight> (475)
388.66942

>  <Item Name> (475)
Dihydrocholesterol

>  <Catalog Number> (475)
S5123

>  <Synonyms> (475)
Beta-Cholestanol, Zymostanol, 5alpha-Cholestanol

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <URL> (475)
http://selleckchem.com/products/dihydrocholesterol.html

>  <CAS Number> (475)
80-97-7

$$$$
KPT-9274.cdx
csChFnd80/10101813192D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5277    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1277    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 23  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (476)
3966

>  <Formula> (476)
C35H29F3N4O3

>  <MolWeight> (476)
610.6249696

>  <Item Name> (476)
KPT-9274

>  <Catalog Number> (476)
S8444

>  <Synonyms> (476)
N/A

>  <Target> (476)
NAMPT,PAK

>  <Form> (476)
free base

>  <URL> (476)
http://selleckchem.com/products/kpt-9274.html

>  <CAS Number> (476)
1643913-93-2

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/10101813192D

  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> (477)
3969

>  <Formula> (477)
C3H8ClNO2S

>  <MolWeight> (477)
157.61912

>  <Item Name> (477)
L-Cysteine HCl

>  <Catalog Number> (477)
S4815

>  <Synonyms> (477)
N/A

>  <Target> (477)
Others

>  <Form> (477)
hydrochloride 

>  <URL> (477)
http://selleckchem.com/products/l-cysteine-hcl.html

>  <CAS Number> (477)
52-89-1

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/10101813192D

 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> (478)
3988

>  <Formula> (478)
C8H12NO7P

>  <MolWeight> (478)
265.157141

>  <Item Name> (478)
Pyridoxal 5-phosphate monohydrate

>  <Catalog Number> (478)
S4871

>  <Synonyms> (478)
N/A

>  <Target> (478)
Vitamin

>  <Form> (478)
hydrate 

>  <URL> (478)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

>  <CAS Number> (478)
 41468-25-1

$$$$
S4894 D-Glucurone.cdx
csChFnd80/10101813192D

 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> (479)
3998

>  <Formula> (479)
C6H8O6

>  <MolWeight> (479)
176.12412

>  <Item Name> (479)
D-Glucurone

>  <Catalog Number> (479)
S4894

>  <Synonyms> (479)
N/A

>  <Target> (479)
Others

>  <Form> (479)
free base

>  <URL> (479)
http://selleckchem.com/products/d-glucurone.html

>  <CAS Number> (479)
32449-92-6

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/10101813192D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  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
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (480)
4058

>  <Formula> (480)
C20H20N8Na2O5

>  <MolWeight> (480)
498.40294

>  <Item Name> (480)
Methotrexate disodium

>  <Catalog Number> (480)
S5097

>  <Synonyms> (480)
N/A

>  <Target> (480)
DHFR,Dehydrogenase

>  <Form> (480)
disodium salt

>  <URL> (480)
http://selleckchem.com/products/methotrexate-disodium.html

>  <CAS Number> (480)
7413-34-5

$$$$
S4890 Bifendate.cdx
csChFnd80/10101813192D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    9.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    9.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    5.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    2.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    4.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   12.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (481)
4081

>  <Formula> (481)
C20H18O10

>  <MolWeight> (481)
418.35092

>  <Item Name> (481)
Bifendate

>  <Catalog Number> (481)
S4890

>  <Synonyms> (481)
N/A

>  <Target> (481)
Reverse Transcriptase

>  <Form> (481)
free base

>  <URL> (481)
http://selleckchem.com/products/bifendate.html

>  <CAS Number> (481)
73536-69-3

$$$$
S5060 Metadoxine.cdx
csChFnd80/10101813192D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (482)
4083

>  <Formula> (482)
C13H18N2O6

>  <MolWeight> (482)
298.29182

>  <Item Name> (482)
 Metadoxine

>  <Catalog Number> (482)
S5060

>  <Synonyms> (482)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (482)
Others

>  <Form> (482)
salt

>  <URL> (482)
http://selleckchem.com/products/metadoxine.html

>  <CAS Number> (482)
74536-44-0

$$$$
S5282 Lactitol monohydrate.cdx
csChFnd80/10101813192D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9118    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2780    0.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  8  1  1  0  0  0
M  END
>  <Mol_ID> (483)
4097

>  <Formula> (483)
C12H26O12

>  <MolWeight> (483)
362.32764

>  <Item Name> (483)
Lactitol monohydrate

>  <Catalog Number> (483)
S5282

>  <Synonyms> (483)
N/A

>  <Target> (483)
Others

>  <Form> (483)
hydrate 

>  <URL> (483)
http://selleckchem.com/products/lactitol-monohydrate.html

>  <CAS Number> (483)
81025-04-9

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/10101813192D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
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 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (484)
4099

>  <Formula> (484)
C10H16N5O8P

>  <MolWeight> (484)
365.236501

>  <Item Name> (484)
Adenosine 5'-monophosphate monohydrate

>  <Catalog Number> (484)
S5284

>  <Synonyms> (484)
5'-Adenylic acid, 5'-AMP

>  <Target> (484)
AMPK

>  <Form> (484)
hydrate 

>  <URL> (484)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

>  <CAS Number> (484)
18422-05-4

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/10101813192D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (485)
4102

>  <Formula> (485)
C8H10NO6P

>  <MolWeight> (485)
247.141861

>  <Item Name> (485)
Pyridoxal phosphate

>  <Catalog Number> (485)
S5311

>  <Synonyms> (485)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (485)
Vitamin

>  <Form> (485)
free base

>  <URL> (485)
http://selleckchem.com/products/pyridoxal-phosphate.html

>  <CAS Number> (485)
54-47-7

$$$$
S5315  PRT4165.cdx
csChFnd80/10101813192D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 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
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (486)
4104

>  <Formula> (486)
C15H9NO2

>  <MolWeight> (486)
235.23746

>  <Item Name> (486)
PRT4165

>  <Catalog Number> (486)
S5315

>  <Synonyms> (486)
N/A

>  <Target> (486)
E3 Ligase ,BMI-1

>  <Form> (486)
free base

>  <URL> (486)
http://selleckchem.com/products/prt4165.html

>  <CAS Number> (486)
31083-55-3

$$$$
S5474 Dibenzoyl Thiamine.cdx
csChFnd80/10101813192D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (487)
4110

>  <Formula> (487)
C26H26N4O4S

>  <MolWeight> (487)
490.57404

>  <Item Name> (487)
Dibenzoyl Thiamine

>  <Catalog Number> (487)
S5474

>  <Synonyms> (487)
Bentiamine|O,S-Dibenzoylthiamine

>  <Target> (487)
Vitamin

>  <Form> (487)
free base

>  <URL> (487)
http://selleckchem.com/products/dibenzoyl-thiamine.html

>  <CAS Number> (487)
299-88-7

$$$$
S5233 Fenretinide.cdx
csChFnd80/10101813192D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.1302    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
    6.0487    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 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
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (488)
4131

>  <Formula> (488)
C26H33NO2

>  <MolWeight> (488)
391.54572

>  <Item Name> (488)
Fenretinide

>  <Catalog Number> (488)
S5233

>  <Synonyms> (488)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (488)
Others

>  <Form> (488)
free base

>  <URL> (488)
http://selleckchem.com/products/fenretinide.html

>  <CAS Number> (488)
65646-68-6

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/10101813192D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2184    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4307    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (489)
4172

>  <Formula> (489)
C8H9NO2

>  <MolWeight> (489)
151.16256

>  <Item Name> (489)
3-Methoxybenzamide

>  <Catalog Number> (489)
S5449

>  <Synonyms> (489)
3-MBA

>  <Target> (489)
Transferase

>  <Form> (489)
free base

>  <URL> (489)
http://selleckchem.com/products/3-methoxybenzamide.html

>  <CAS Number> (489)
5813-86-5

$$$$
S5072 Rosuvastatin.cdx
csChFnd80/10101813192D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
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 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
 29 32  1  0  0  0  0
 15 33  1  1  0  0  0
M  END
>  <Mol_ID> (490)
4218

>  <Formula> (490)
C22H28FN3O6S

>  <MolWeight> (490)
481.5376232

>  <Item Name> (490)
Rosuvastatin

>  <Catalog Number> (490)
S5072

>  <Synonyms> (490)
N/A

>  <Target> (490)
HMG-CoA Reductase

>  <URL> (490)
http://selleckchem.com/products/rosuvastatin.html

>  <CAS Number> (490)
287714-41-4

$$$$
S5325 Nitisinone.cdx
csChFnd80/10101813192D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (491)
4225

>  <Formula> (491)
C14H10F3NO5

>  <MolWeight> (491)
329.2281096

>  <Item Name> (491)
Nitisinone

>  <Catalog Number> (491)
S5325

>  <Synonyms> (491)
N/A

>  <Target> (491)
Others

>  <Form> (491)
free base

>  <URL> (491)
http://selleckchem.com/products/nitisinone.html

>  <CAS Number> (491)
104206-65-7

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/10101813192D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (492)
4227

>  <Formula> (492)
C15H11ClFN3O2

>  <MolWeight> (492)
319.7181432

>  <Item Name> (492)
FAAH-IN-2

>  <Catalog Number> (492)
S5329

>  <Synonyms> (492)
N/A

>  <Target> (492)
FAAH

>  <Form> (492)
free base

>  <URL> (492)
http://selleckchem.com/products/faah-in-2.html

>  <CAS Number> (492)
184475-71-6

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/10101813192D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (493)
4259

>  <Formula> (493)
C15H10O3

>  <MolWeight> (493)
238.2381

>  <Item Name> (493)
7-Hydroxyflavone

>  <Catalog Number> (493)
S5380

>  <Synonyms> (493)
N/A

>  <Form> (493)
free base

>  <URL> (493)
http://selleckchem.com/products/7-hydroxyflavone.html

>  <CAS Number> (493)
6665-86-7 

$$$$
Tegaserod maleate.cdx
csChFnd80/10101813192D

 30 30  0  0  0  0  0  0  0  0999 V2000
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 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (494)
4265

>  <Formula> (494)
C20H27N5O5

>  <MolWeight> (494)
417.45888

>  <Item Name> (494)
Tegaserod Maleate

>  <Catalog Number> (494)
S5401

>  <Synonyms> (494)
N/A

>  <Target> (494)
5-HT Receptor

>  <Form> (494)
maleate

>  <URL> (494)
http://selleckchem.com/products/tegaserod-maleate.html

>  <CAS Number> (494)
189188-57-6

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/10101813192D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (495)
4274

>  <Formula> (495)
C8H8O3

>  <MolWeight> (495)
152.14732

>  <Item Name> (495)
Phenylglyoxal hydrate

>  <Catalog Number> (495)
S5425

>  <Synonyms> (495)
1-Phenylethanedione hydrate

>  <Target> (495)
Dehydrogenase

>  <Form> (495)
free base

>  <URL> (495)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

>  <CAS Number> (495)
1075-06-5

$$$$
S5444 4-Bromo-3-hydroxybenzoic acid.cdx
csChFnd80/10101813192D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2108    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3944    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    5.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (496)
4291

>  <Formula> (496)
C7H5BrO3

>  <MolWeight> (496)
217.0168

>  <Item Name> (496)
4-Bromo-3-hydroxybenzoic acid

>  <Catalog Number> (496)
S5444

>  <Synonyms> (496)
N/A

>  <Target> (496)
Decarboxylase

>  <Form> (496)
free base

>  <URL> (496)
http://selleckchem.com/products/4-bromo-3-hydroxybenzoic-acid.html

>  <CAS Number> (496)
14348-38-0

$$$$
S5465 Morroniside.cdx
csChFnd80/10101813192D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (497)
4308

>  <Formula> (497)
C17H26O11

>  <MolWeight> (497)
406.38174

>  <Item Name> (497)
Morroniside

>  <Catalog Number> (497)
S5465

>  <Synonyms> (497)
N/A

>  <Target> (497)
Others

>  <Form> (497)
free base

>  <URL> (497)
http://selleckchem.com/products/morroniside.html

>  <CAS Number> (497)
25406-64-8

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/10101813192D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (498)
4325

>  <Formula> (498)
C14H8O9

>  <MolWeight> (498)
320.20792

>  <Item Name> (498)
Ellagic Acid hydrate

>  <Catalog Number> (498)
S5516

>  <Synonyms> (498)
N/A

>  <Target> (498)
Casein Kinase

>  <Form> (498)
monohydrate 

>  <URL> (498)
http://selleckchem.com/products/ellagic-acid-hydrate.html

>  <CAS Number> (498)
 314041-08-2

$$$$
S5518 D-Glucose 6-phosphate disodium salt.cdx
csChFnd80/10101813192D

 18 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3995    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2032    2.8015    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.7657    0.8327    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (499)
4327

>  <Formula> (499)
C6H11Na2O9P

>  <MolWeight> (499)
304.099441

>  <Item Name> (499)
D-Glucose 6-phosphate disodium salt

>  <Catalog Number> (499)
S5518

>  <Synonyms> (499)
N/A

>  <Target> (499)
Others

>  <Form> (499)
disodium salt

>  <URL> (499)
http://selleckchem.com/products/d-glucose-6-phosphate-disodium-salt.html

>  <CAS Number> (499)
3671-99-6

$$$$
S5545 DL-Serine.cdx
csChFnd80/10101813192D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (500)
4342

>  <Formula> (500)
C3H7NO3

>  <MolWeight> (500)
105.09258

>  <Item Name> (500)
DL-Serine

>  <Catalog Number> (500)
S5545

>  <Synonyms> (500)
N/A

>  <Target> (500)
PKM

>  <URL> (500)
http://selleckchem.com/products/dl-serine.html

>  <CAS Number> (500)
302-84-1

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/10101813192D

 31 28  0  0  0  0  0  0  0  0999 V2000
    5.3990    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1886    2.5838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5962    4.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8462    2.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3295    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990    0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    4.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    4.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    3.3019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    4.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    1.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3584    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1584    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  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  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  6  0  0  0
  8 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (501)
4350

>  <Formula> (501)
C15H38N2O9S

>  <MolWeight> (501)
422.53522

>  <Item Name> (501)
(-)-Sparteine Sulfate

>  <Catalog Number> (501)
S5556

>  <Synonyms> (501)
N/A

>  <Target> (501)
Sodium Channel

>  <Form> (501)
sulfate pentahydrate

>  <URL> (501)
http://selleckchem.com/products/sparteini-sulfas.html

>  <CAS Number> (501)
6160-12-9

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/10101813192D

 16 14  0  0  0  0  0  0  0  0999 V2000
    9.6333    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0335    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (502)
4352

>  <Formula> (502)
C9H16NNaO5

>  <MolWeight> (502)
241.21681

>  <Item Name> (502)
D-Pantothenate Sodium

>  <Catalog Number> (502)
S5558

>  <Synonyms> (502)
N/A

>  <Target> (502)
Vitamin

>  <Form> (502)
sodium salt

>  <URL> (502)
http://selleckchem.com/products/d-pantothenate-sodium.html

>  <CAS Number> (502)
867-81-2

$$$$
Isotretinoin.cdx
csChFnd80/10101813192D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (503)
4397

>  <Formula> (503)
C20H28O2

>  <MolWeight> (503)
300.43512

>  <Item Name> (503)
Isotretinoin 

>  <Catalog Number> (503)
S1379 

>  <Synonyms> (503)
13-cis retinoic acid

>  <Target> (503)
hydroxylase

>  <Form> (503)
free base

>  <URL> (503)
http://www.selleckchem.com/products/Isotretinoin.html

>  <CAS Number> (503)
4759-48-2

$$$$
S5259 ¦Â-Nicotinamide Mononucleotide.cdx
csChFnd80/10101813192D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8995    5.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8995    6.7878    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7437    4.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049    4.5713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1198    7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5883    3.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3357    5.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    8.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107    8.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163    2.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    9.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    9.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    8.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305   10.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    1.1321    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (504)
4415

>  <Formula> (504)
C11H15N2O8P

>  <MolWeight> (504)
334.219161

>  <Item Name> (504)
¦Â-Nicotinamide Mononucleotide

>  <Catalog Number> (504)
S5259

>  <Form> (504)
inner salt

>  <CAS Number> (504)
1094-61-7

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/10101813192D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (505)
4429

>  <Formula> (505)
C14H19NO

>  <MolWeight> (505)
217.30676

>  <Item Name> (505)
Ethoxyquin

>  <Catalog Number> (505)
S5369

>  <Form> (505)
free base

>  <CAS Number> (505)
91-53-2

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/10101813192D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7628   11.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3598   12.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   10.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   12.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3575   11.4668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1906   11.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   14.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   12.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   10.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   10.3813    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1906   12.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   15.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957    8.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188    8.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   13.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   10.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    6.9507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5050    6.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9092    5.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   13.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    2.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2956    3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    4.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2934    3.1805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1265    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    5.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1265    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (506)
4445

>  <Formula> (506)
C34H48N2O10S

>  <MolWeight> (506)
676.81732

>  <Item Name> (506)
Atropine sulfate

>  <Catalog Number> (506)
S5493

>  <Synonyms> (506)
Sulfatropinol

>  <Target> (506)
Muscarinic AChR

>  <Form> (506)
sulfate 

>  <URL> (506)
http://selleckchem.com/products/.html

>  <CAS Number> (506)
 55-48-1

$$$$
S5639 3,4-Dihydroxyphenylacetic acid.cdx
csChFnd80/10101813192D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (507)
4468

>  <Formula> (507)
C8H8O4

>  <MolWeight> (507)
168.14672

>  <Item Name> (507)
3,4-Dihydroxyphenylacetic acid

>  <Catalog Number> (507)
S5639

>  <Synonyms> (507)
N/A

>  <Target> (507)
others

>  <Form> (507)
free base

>  <URL> (507)
http://selleckchem.com/products/.html

>  <CAS Number> (507)
102-32-9

$$$$
S4698 Vitamin K1.cdx
csChFnd80/10101813192D

 33 34  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
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 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> (508)
4475

>  <Formula> (508)
C31H46O2

>  <MolWeight> (508)
450.69574

>  <Item Name> (508)
Vitamin K1

>  <Catalog Number> (508)
S4698

>  <Synonyms> (508)
N/A

>  <Target> (508)
Osteocalcin

>  <URL> (508)
http://selleckchem.com/products/.html

>  <CAS Number> (508)
84-80-0

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10101813192D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (509)
4507

>  <Formula> (509)
C18H21N5O2

>  <MolWeight> (509)
339.39164

>  <Item Name> (509)
Alogliptin£¨SYR-322£©

>  <Catalog Number> (509)
S2868

>  <Synonyms> (509)
N/A

>  <Target> (509)
DPP-4

>  <Form> (509)
Free Base

>  <URL> (509)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (509)
850649-61-5

$$$$
Apremilast (CC-10004).cdx
csChFnd80/10101813192D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (510)
4509

>  <Formula> (510)
C22H24N2O7S

>  <MolWeight> (510)
460.50016

>  <Item Name> (510)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Catalog Number> (510)
S8034

>  <Synonyms> (510)
N/A

>  <Target> (510)
PDE

>  <Form> (510)
Free Base

>  <URL> (510)
http://www.selleckchem.com/products/apremilast-cc-10004.html

>  <CAS Number> (510)
608141-41-9

$$$$
Edoxaban.cdx
csChFnd80/10101813192D

 49 51  0  0  0  0  0  0  0  0999 V2000
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   11.3647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3741    4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
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 21 24  1  0  0  0  0
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 29 26  1  0  0  0  0
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M  END
>  <Mol_ID> (511)
4512

>  <Formula> (511)
C31H40ClN7O8S2

>  <MolWeight> (511)
738.2744

>  <Item Name> (511)
Edoxaban

>  <Catalog Number> (511)
S7280

>  <Synonyms> (511)
DU-176b

>  <Target> (511)
Factor Xa

>  <Form> (511)
Tosylate hydrate

>  <URL> (511)
http://www.selleckchem.com/products/edoxaban.html

>  <CAS Number> (511)
1229194-11-9

$$$$
S5577 6-Biopterin.cdx
csChFnd80/10101813192D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    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
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (512)
4965

>  <Formula> (512)
C9H11N5O3

>  <MolWeight> (512)
237.21534

>  <Item Name> (512)
6-Biopterin

>  <Catalog Number> (512)
S5577

>  <Target> (512)
"NO Synthase
Endogenous Metabolite"

>  <Form> (512)
free base

>  <URL> (512)
http://selleckchem.com/products/.html

>  <CAS Number> (512)
22150-76-1
22150-76-1

$$$$
S5416 Metyrapone.cdx
csChFnd80/10101813192D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (513)
4970

>  <Formula> (513)
C14H14N2O

>  <MolWeight> (513)
226.27376

>  <Item Name> (513)
Metyrapone

>  <Catalog Number> (513)
S5416

>  <Target> (513)
"Cytochrome P450
Autophagy"

>  <Form> (513)
free base

>  <URL> (513)
http://selleckchem.com/products/.html

>  <CAS Number> (513)
54-36-4

$$$$
